Table 3 Attribution of compounds for post- versus pre-chemotherapy tumors (the m/z data was acquired using DESI-MS imaging in the negative ion mode; attributions were assigned based on high mass accuracy and MS/MS measurements).

From: In situ profiling reveals metabolic alterations in the tumor microenvironment of ovarian cancer after chemotherapy

A. Compounds identified by SAM as relatively less abundant in post- compared to pre-chemotherapy samples. Data were extracted from epithelial regions of ER samples.
Tentative attribution	Molecular formula	Detected m/z	Mass error (ppm)	SAM score
Metabolites
Uracil	C₄H₃O₂N₂	111.0199	−0.9	−20.440
Fumarate	C₄₇H₈₄O₁₃P	115.0039	1.7	−4.562
Pyroglutamate	C₅H₆NO₃	128.0355	1.6	−3.348
Aspartate	C₄H₆NO₄	132.0305	2.3	−4.681
Hypoxanthine	C₅H₃ON₄	135.0317	3.5	−22.383
Glutamic acid	C₅H₈NO₄	146.0449	−6.7	−5.777
Citrate	C₆H₇O₇	191.0193	−2.1	−4.788
Glycerophosphoethanolamine	C₅H₁₃O₆NP	214.0481	−2.3	−10.391
Galactosylglycerol or Glucosylglycerol	C₉H₁₇O₈	253.0931	0.8	−16.093
Fatty acids (FA)
FA 9:0	C₉H₁₇O₂	157.1235	0.6	−10.222
FA 14:3	C₁₄H₂₁O₂	221.1547	0.0	−15.669
FA 14:1	C₁₄H₂₅O₂	225.1862	0.9	−9.174
FA 14:0	C₁₄H₂₇O₂	227.2014	−1.1	−7.506
FA 16:2	C₁₆H₂₇O₂	251.2008	3.6	−6.347
FA 16:1	C₁₆H₂₉O₂	253.2177	1.6	−8.238
FA 18:1	C₁₈H₃₂O₂	281.2492	2.1	−26.771
FA 18:0	C₁₈H₃₅O₂	283.2648	1.9	−13.642
FA 20:3	C₂₀H₃₃O₂	305.2483	−1.0	−11.617
FA 20:2	C₂₀H₃₅O₂	307.2638	−1.6	−29.185
FA 20:1	C₂₀H₃₇O₂	309.2795	−2.3	−31.634
FA 20:0	C₂₀H₃₉O₂	311.2952	−1.3	−9.691
FA 18:0	C₁₈H₃₆O₂Cl	319.2407	−0.6	−4.592
FA 22:4	C₂₂H₃₅O₂	331.2649	2.0	−24.749
FA 22:3	C₂₂H₃₇O₂	333.2794	−1.5	−17.342
FA 22:2	C₂₂H₃₉O₂	335.2952	−1.2	−19.512
FA 22:1	C₂₂H₄₁O₂	337.3102	−3.0	−32.050
FA 22:0	C₂₂H₄₃O₂	339.3269	−0.1	−17.807
FA 24:5	C₂₄H₃₇O₂	357.2807	2.2	−6.846
FA 24:4	C₂₄H₃₉O₂	359.2947	−2.5	−9.482
FA 24:3	C₂₄H₄₁O₂	361.3106	−1.7	−9.997
FA 24:2	C₂₄H₄₃O₂	363.3262	−1.9	−15.153
FA 24:1	C₂₄H₄₅O₂	365.3427	0.5	−32.048
FA 24:0	C₂₄H₄₇O₂	367.3586	1.2	−22.423
FA 26:5	C₂₆H₄₁O₂	385.3105	−1.8	−4.939
FA 26:2	C₂₆H₄₇O₂	391.3587	1.4	−7.404
FA 26:1	C₂₆H₄₉O₅	393.3734	−1.0	−15.907
FA 11:1;O	C₁₁H₁₉O₃	199.1344	2.2	−14.381
Diacylglycerols (DG)
DG 34:2	C₃₇H₆₈O₅Cl	627.4758	−0.4	−7.127
DG 34:1	C₃₇H₇₀O₅Cl	629.4913	−0.6	−11.224
DG 36:3	C₃₉H₇₀O₅Cl	653.4928	1.6	−10.206
DG 36:2	C₃₉H₇₂O₅Cl	655.5080	1.0	−19.553
DG 38:4	C₄₁H₇₂O₅Cl	679.5089	2.2	−6.385
Ceramides (Cer)
Cer d34:0	C₃₄H₆₉NO₃Cl	574.4962	−1.6	−9.628
Cer d38:1	C₃₈H₇₅NO₃Cl	628.5462	3.3	−6.822
Glycerophosphoethanolamines (PE)
PE O-34:2 or PE P-34:1	C₃₉H₇₅NO₇P	700.5272	−2.1	−8.500
PE 34:2	C₃₉H₇₃NO₈P	714.5052	−3.8	−13.740
PE 34:1	C₃₉H₇₅NO₈P	716.5248	1.7	−20.240
PE O-36:3 or P-36:2	C₄₁H₇₇NO₇P	726.5459	2.2	−12.602
PE O-36:2 or PE P-36:1	C₄₁H₇₉NO₇P	728.5631	4.3	−14.666
PE 36:3	C₄₁H₇₅NO₈P	740.5232	−0.5	−24.207
PE 36:2	C₄₁H₇₇NO₈P	742.5407	2.0	−23.970
PE 36:1	C₄₁H₇₉NO₈P	744.5533	−2.1	−12.773
PE O-38:6 or PE P-38:5	C₄₃H₇₅NO₇P	748.5255	−4.2	−8.770
PE O-38:5 or PE P-38:4	C₄₃H₇₇NO₇P	750.5443	0.0	−6.960
PE O-38:4 or PE P-38:3	C₄₃H₇₉NO₇P	752.5554	−6.1	−11.648
PE 38:5	C₄₃H₇₅NO₈P	764.5244	1.1	−15.555
PE 38:3	C₄₃H₇₉NO₈P	768.5546	−0.4	−15.319
PE 39:6	C₄₄H₇₅NO₈P	776.5258	2.9	−4.261
PE 40:5	C₄₅H₇₉NO₈P	792.5545	−1.6	−12.876
PE 37:1	C₄₂H₈₂NO₈PCl	794.5485	0.8	−8.316
PE O-40:8 or PE P-40:7	C₄₅H₇₆NO₈PCl	808.5068	1.8	−7.000
PE 39:2	C₄₄H₈₄NO₈PCl	820.5603	3.1	−6.123
PE 39:1	C₄₄H₈₆NO₈PCl	822.5730	−6.7	−6.590
Cardiolipins (CL)
CL 70:7	C₇₉H₁₃₈O₁₇P₂	710.4697	−1.8	−10.258
CL 70:6	C₇₉H₁₄₀O₁₇P₂	711.4767	−3.0	−5.128
CL 72:8	C₈₁H₁₄₀O₁₇P₂	723.4766	−3.0	−9.789
CL 72:7	C₈₁H₁₄₂O₁₇P₂	724.4855	−1.6	−4.359
CL 72:6	C₈₁H₁₄₄O₁₇P₂	725.4940	−0.7	−9.349
CL 74:9	C₈₃H₁₄₂O₁₇P₂	736.4847	−2.7	−11.996
CL 74:8	C₈₃H₁₄₄O₁₇P₂	737.4921	−3.3	−10.454
CL 74:7	C₈₃H₁₄₆O₁₇P₂	738.5015	−1.1	−16.994
CL 74:6	C₈₃H₁₄₈O₁₇P₂	739.5074	−3.7	−5.309
Phosphatidic Acids (PA)
PA 36:2	C₃₉H₇₂O₈P	699.4948	−3.1	−6.786
PA 36:1	C₃₉H₇₄O₈P	701.5120	−1.0	−5.129
Glycerophosphoinositols (PI)
LysoPI 18:0	C₂₇H₅₂O₁₂P	599.3215	2.2	−7.078
PI 32:1	C₄₁H₇₆O₁₃P	807.5016	−1.6	−12.308
PI 34:2	C₄₃H₇₈O₁₃P	833.5166	−2.4	−21.550
PI 34:1	C₄₃H₈₀O₁₃P	835.5342	0.0	−32.764
PI 36:4	C₄₅H₇₈O₁₃P	857.5163	−2.7	−15.171
PI 36:3	C₄₅H₈₀O₁₃P	859.5347	0.6	−16.601
PI 36:2	C₄₅H₈₂O₁₃P	861.5486	−1.5	−33.085
PI 36:1	C₄₅H₈₄O₁₃P	863.5643	−1.4	−28.121
PI 38:5	C₄₇H₈₀O₁₃P	883.5332	−1.1	−17.153
PI 38:3	C₄₇H₈₄O₁₃P	887.5629	−2.9	−18.851
PI 38:2	C₄₇H₈₆O₁₃P	889.5752	−6.7	−20.727
PI 40:5	C₄₉H₈₄O₁₃P	911.5638	−1.9	−14.072
PI 40:4	C₄₉H₈₆O₁₃P	913.5793	−2.1	−19.153
Glycerophosphoglycerols (PG)
LysoPG 18:1	C₂₄H₄₆O₉P	509.2881	−2.9	−8.881
PG 32:0	C₃₈H₇₅O₁₀P	721.5026	0.1	−14.381
PG 34:2	C₄₀H₇₄O₁₀P	745.5015	−1.5	−19.098
PG 36:2	C₄₂H₇₈O₁₀P	773.5358	2.6	−22.063
PG 36:1	C₄₂H₈₀O₁₀P	775.5507	1.6	−28.345
PG 38:5	C₄₄H₇₆O₁₀P	795.5153	−3.6	−8.290
PG 38:4	C₄₄H₇₈O₁₀P	797.5313	−3.1	−21.018
PG 38:3	C₄₄H₈₀O₁₀P	799.5467	−3.5	−20.588
PG 40:7	C₄₆H₇₆O₁₀P	819.5160	−2.7	−9.366
PG 40:6	C₄₆H₇₈O₁₀P	821.5309	−3.5	−8.422
PG 40:5	C₄₆H₈₀O₁₀P	823.5496	0.2	−6.882
PG 38:1	C₄₄H₈₅O₁₀PCl	839.5527	−5.6	−22.818
PG 40:2	C₄₆H₈₇O₁₀PCl	865.5725	−0.7	−28.840
Glycerophosphoserines (PS)
PS 35:2	C₄₁H₇₅NO₁₀P	772.5187	−6.8	−8.281
PS 36:2	C₄₂H₇₇NO₁₀P	786.5270	−2.7	−9.734
PS 37:1	C₄₃H₈₁NO₁₀P	802.5659	6.9	−3.325
PS 38:4	C₄₄H₇₇NO₁₀P	810.5296	0.7	−7.364
PS 38:3	C₄₄H₇₉NO₁₀P	812.5437	−1.2	−14.019
PS 38:2	C₄₄H₈₁NO₁₀P	814.5577	−3.3	−8.148
PS 38:1	C₄₄H₈₃O₁₀NP	816.5745	−1.8	−3.511
PS 39:4	C₄₅H₇₉NO₁₀P	824.5454	0.8	−7.984
PS 40:6	C₄₆H₇₇NO₁₀P	834.5271	−2.4	−15.284
PS 40:5	C₄₆H₇₉NO₁₀P	836.5406	−4.9	−27.667
PS 40:4	C₄₆H₈₁NO₁₀P	838.5644	4.8	−26.875
PS 40:3	C₄₆H₈₃NO₁₀P	840.5746	−1.7	−13.881
PS 40:1	C₄₆H₈₇O₁₀NP	844.6080	0.8	−6.663

B. Compounds identified by SAM as relatively more abundant in post- compared to pre-chemotherapy samples. Data were extracted from epithelial regions of ER samples.
Metabolites
Hydroxyvaleric acid	C₅H₉O₃	117.0559	1.7	7.770
Taurine	C₂H₆NO₃S	124.0064	−8.0	21.448
Leucinic acid or Leucic acid	C₆H₁₁O₃	131.0721	1.6	5.152
Hydroxynicotinic acid	C₆H₄NO₃	138.0198	0.7	7.478
Glutamine	C₅H₉N₂O₃	145.0621	1.4	16.405
Xanthine	C₅H₃O₂N₄	151.0260	−0.7	8.581
Aconitic acid	C₆H₅O₆	173.0096	2.5	8.680
Ascorbic acid	C₆H₇O₆	175.0252	2.3	55.475
Hexose	C₆H₁₁O₆	179.0562	0.5	19.654
Methylaconitate	C₇H₇O₆	187.0252	2.1	13.749
Ribitol or Xylitol	C₅H₁₂O₉Cl	187.0363	−4.6	36.741
Galactonic or Gluconic acid	C₆H₁₁O₇	195.0511	0.1	5.483
Hexose	C₆H₁₂O₆Cl	215.0327	−0.4	28.667
Methyluric acid	C₆H₆N₄O₃Cl	217.0121	3.4	12.073
Inosine	C₁₀H₁₁N₄O₅	267.0735	0.0	21.397
Asp-His	C₁₀H₁₃N₄O₅	269.0883	−1.8	37.237
Glutathione	C₁₀H₁₆N₃O₆S	306.0773	2.5	36.893
Dehydrocholesterol	C₂₇H₄₄OCl	419.3021	−5.9	27.631
Fatty acids (FA)
FA 15:0	C₁₅H₂₉O₂	241.2172	−0.4	15.165
FA 19:0	C₁₉H₃₇O₂	297.2792	−2.4	7.445
FA 20:5	C₂₀H₂₉O₂	301.2174	0.3	22.496
FA 20:4	C₂₀H₃₁O₂	303.2333	1.1	15.808
FA 22:6	C₂₂H₃₁O₂	327.2326	1.2	22.369
FA 20:4	C₂₀H₃₂O₂Cl	339.2088	2.4	25.097
FA 22:6	C₂₂H₃₂O₂Cl	363.2094	−0.6	17.398
FA 22:3	C₂₂H₃₈O₂Cl	369.2554	−2.7	12.146
FA 24:5	C₂₄H₃₈O₂Cl	393.2582	4.1	55.254
FA 36:3	C₃₆H₆₃O₄	559.4735	0.6	7.954
Monoacylglycerols (MG) and Diacylglycerols (DG)
MG 20:4	C₂₃H₃₈O₄Cl	413.2465	0.2	39.965
MG 20:3	C₂₃H₄₀O₄Cl	415.2631	2.5	12.391
MG 22:6	C₂₅H₃₈O₄Cl	437.2459	−1.1	17.631
DG 40:10	C₄₃H₆₃O₅	659.4680	−0.1	19.690
Ceramides (Cer)
Cer d34:1	C₃₄H₆₇NO₃Cl	572.4818	0.5	13.771
Cer d38:2	C₃₈H₇₃NO₃Cl	626.5350	10.0	32.563
PI-Cer d27:2	C₃₃H₆₁NO₁₁P	678.3983	−0.7	20.687
Cer d42:1	C₄₂H₈₃NO₃Cl	684.6072	0.7	15.105
PE-Cer d36:1	C₃₈H₇₆N₂O₆P	687.5449	0.4	46.883
Cer d46:2	C₄₆H₈₉NO₃Cl	738.6601	8.7	21.894
Glycerophosphoethanolamines (PE)
PE O-36:5 or PE P-36:4	C₄₁H₇₃NO₇Cl	722.5116	−1.9	17.341
PE 38:6	C₄₃H₇₃NO₈P	762.5082	0.4	14.431
PE O-38:3 or PE P-38:2	C₄₃H₈₂NO₇PCl	790.5535	1.5	18.181
PE 39:4	C₄₄H₈₀NO₈PCl	816.5310	−0.7	12.594
Cardiolipins (CL)
CL 70:5	C₇₉H₁₄₂O₁₇P₂	712.4837	−4.2	20.813
CL 74:10	C₈₃H₁₄₀O₁₇P₂	735.4814	3.5	44.982
Phosphatidic Acids (PA)
PA 24:2	C₃₇H₆₈O₈P	671.4676	2.8	25.761
PA 24:1	C₃₇H₇₀O₈P	673.4814	1.6	10.164
PA 35:2	C₃₈H₇₀O₈P	685.4819	0.8	19.362
PA 36:4	C₃₉H₆₈O₈P	695.4690	4.7	40.482
PA 36:3	C₃₉H₇₀O₈P	697.4815	0.2	11.986
PA 37:5	C₄₀H₆₈O₈P	707.4674	2.4	17.812
PA 37:2	C₄₀H₇₄O₈P	713.5129	0.3	22.091
PA 39:6	C₄₂H₇₀O₈P	733.4810	−0.5	27.702
PA 39:3	C₄₂H₇₆O₈P	739.5256	−3.7	14.616
PA 41:6	C₄₄H₇₄O₈P	761.5147	2.7	16.314
PA 41:5	C₄₄H₇₆O₈P	763.5256	−3.6	18.852
Glycerophosphoinositols (PI)
LysoPI 15:0	C₂₄H₄₆O₁₂P	557.2729	−0.5	10.733
PI 32:0	C₄₁H₇₈O₁₃P	809.5158	−3.5	8.976
PI 38:6	C₄₇H₇₈O₁₃P	881.5196	1.1	9.944
PI 39:5	C₄₈H₈₃O₁₃PCl	933.5302	3.9	9.518
Glycerophosphoglycerols (PG)
PG 40:8	C₄₆H₇₄O₁₀P	817.5011	1.7	8.858
PG 44:12	C₅₀H₇₄O₁₀P	865.4996	3.4	7.085
Glycerophosphoserines (PS)
PS 36:1	C₄₂H₇₉NO₁₀P	788.5466	2.4	13.818
PS 41:6	C₄₆H₈₁NO₁₀P	848.5439	−0.9	7.492
PS 39:8	C₄₅H₇₂NO₁₀PCl	852.4524	−7.5	26.773
PS 42:1	C₄₈H₉₁O₁₀NP	872.6408	2.5	22.164

C. Compounds identified by SAM as relatively less abundant in post- compared to pre-chemotherapy samples. Data were extracted from epithelial regions of PR samples.
Metabolites
Hydroxyglutaric acid	C₅H₇O₅	147.0305	4.1	−7.003
Fatty acids (FA)
FA 14:3	C₁₄H₂₁O₂	221.1550	1.3	−6.927
FA 14:1	C₁₄H₂₅O₂	225.1866	2.7	−6.208
FA 16:1	C₁₆H₂₉O₂	253.2179	2.4	−8.600
FA 17:1	C₁₇H₃₁O₂	267.2336	2.4	−12.007
FA 18:2	C₁₈H₃₁O₂	279.2336	2.3	−6.317
FA 18:1	C₁₈H₃₂O₂	281.2493	2.5	−17.734
FA 18:0	C₁₈H₃₅O₂	283.2648	1.9	−5.779
FA 19:1	C₁₉H₃₅O₂	295.2650	2.5	−9.818
FA 20:2	C₂₀H₃₅O₂	307.2638	−1.6	−18.639
FA 20:1	C₂₀H₃₇O₂	309.2795	2.3	−21.688
FA 20:0	C₂₀H₃₉O₂	311.2952	−1.3	−12.279
FA 22:4	C₂₂H₃₅O₂	331.2649	2.0	−13.417
FA 22:3	C₂₂H₃₇O₂	333.2794	−1.5	−8.500
FA 22:2	C₂₂H₃₉O₂	335.2952	−1.2	−13.027
FA 22:1	C₂₂H₄₁O₂	337.3117	1.5	−19.667
FA 23:0	C₂₃H₄₅O₂	353.3420	−1.4	−5.843
FA 24:4	C₂₄H₃₉O₂	359.2947	−2.5	−9.861
FA 24:3	C₂₄H₄₁O₂	361.3106	−1.7	−7.446
FA 24:2	C₂₄H₄₃O₂	363.3262	−1.9	−11.294
FA 24:1	C₂₄H₄₅O₂	365.3427	0.5	−18.486
FA 24:0	C₂₄H₄₇O₂	367.3586	1.2	−7.162
FA 26:2	C₂₆H₄₇O₂	391.3590	2.2	−12.245
FA 26:1	C₂₆H₄₉O₅	393.3734	−1.0	−11.849
Glycerophosphoethanolamines (PE)
PE O-34:3 or PE P-34:2	C₃₉H₇₃NO₇P	698.5133	0.4	−8.520
PE O-34:2 or PE P-34:1	C₃₉H₇₅NO₇P	700.5272	−2.1	−7.230
PE 34:2	C₃₉H₇₃NO₈P	714.5052	−3.8	−7.365
PE 34:1	C₃₉H₇₅NO₈P	716.5248	1.7	−9.922
PE 35:3	C₄₀H₇₄NO₈P	726.5027	−7.2	−9.643
PE O-36:3 or PE P-36:2	C₄₁H₇₇NO₇P	726.5459	2.2	−8.766
PE 36:3	C₄₁H₇₅NO₈P	740.5232	−0.5	−9.819
PE 36:1	C₄₁H₇₉NO₈P	744.5533	−2.1	−7.509
Cardiolipins (CL)
CL 70:7	C₇₉H₁₃₈O₁₇P₂	710.4697	−1.8	−7.162
CL 70:6	C₇₉H₁₄₀O₁₇P₂	711.4767	−3.0	−9.924
CL 70:4	C₇₉H₁₄₄O₁₇P₂	713.4935	−1.4	−9.373
CL 72:7	C₈₁H₁₄₂O₁₇P₂	724.4855	−1.6	−6.559
CL 72:6	C₈₁H₁₄₄O₁₇P₂	725.4940	−0.7	−11.899
CL 72:4	C₈₁H₁₄₈O₁₇P₂	727.5054	−2.0	−7.283
CL 74:8	C₈₃H₁₄₄O₁₇P₂	737.4921	−3.3	−5.934
CL 74:7	C₈₃H₁₄₆O₁₇P₂	738.5015	−1.1	−9.658
CL 74:6	C₈₃H₁₄₈O₁₇P₂	739.5074	−3.7	−6.328
Glycerophosphoinositols (PI)
PI 34:1	C₄₃H₈₀O₁₃P	835.5342	0.0	−8.203
PI 36:2	C₄₅H₈₂O₁₃P	861.5486	−1.5	−9.421
PI 36:1	C₄₅H₈₄O₁₃P	863.5643	−1.4	−12.320
PI 40:4	C₄₉H₈₆O₁₃P	913.5811	−0.1	−8.275
Glycerophosphoglycerols (PG)
PG 34:1	C₄₀H₇₆O₁₀P	747.5160	−2.9	−11.758
PG 36:3	C₄₂H₇₆O₁₀P	771.5152	−3.9	−9.188
PG 36:2	C₄₂H₇₈O₁₀P	773.5358	2.6	−7.498
PG 36:1	C₄₂H₈₀O₁₀P	775.5507	1.6	−6.307
PG 38:4	C₄₄H₇₈O₁₀P	797.5313	−3.1	−7.565
PG 38:3	C₄₄H₈₀O₁₀P	799.5467	−3.5	−7.821
PG 38:2	C₄₄H₈₂O₁₀P	801.5639	−1.5	−6.257
PG 40:6	C₄₆H₇₈O₁₀P	821.5309	−3.5	−6.754
PG 40:5	C₄₆H₈₀O₁₀P	823.5496	0.2	−5.715
PG 38:1	C₄₄H₈₅O₁₀PCl	839.5527	−5.6	−6.945
PG 40:2	C₄₆H₈₇O₁₀PCl	865.5725	−0.7	−5.844
Glycerophosphoserines (PS)
PS 36:2	C₄₂H₇₇NO₁₀P	786.5270	−2.7	−6.506
PS 40:6	C₄₆H₇₇NO₁₀P	834.5271	2.4	−6.066
PS 40:4	C₄₆H₈₁NO₁₀P	838.5644	−4.8	−8.518
PS 40:3	C₄₆H₈₃NO₁₀P	840.5746	−1.7	−8.019

D. Compounds identified by SAM as relatively more abundant in post- compared to pre-chemotherapy samples. Data were extracted from epithelial regions of PR samples.
Metabolites
Taurine	C₂H₆NO₃S	124.0064	−8.0	21.448
Glutamine	C₅H₉N₂O₃	145.0621	1.4	15.322
Xanthine	C₅H₃O₂N₄	151.0260	−0.7	12.537
Aconitic acid	C₆H₅O₆	173.0096	2.5	10.117
Ascorbic acid	C₆H₇O₆	175.0252	2.3	27.156
Hexose	C₆H₁₂O₆Cl	215.0327	−0.4	18.663
Asp-His	C₁₀H₁₃N₄O₅	269.0883	1.8	20.157
Inosine	C₁₀H₁₁N₄O₅	267.0735	0.0	11.295
Glutathione	C₁₀H₁₆N₃O₆S	306.0773	2.5	13.103
Fatty acids (FA)
FA 16:0	C₁₆H₃₁O₂	255.2324	−2.4	9.961
FA 20:5	C₂₀H₂₉O₂	301.2174	0.3	12.822
FA 22:6	C₂₂H₃₁O₂	327.2326	−1.2	13.521
FA 20:4	C₂₀H₃₂O₂Cl	339.2088	−2.4	11.230
FA 24:6	C₂₄H₃₅O₂	355.2634	−2.5	9.375
FA 22:3	C₂₂H₃₈O₂Cl	369.2554	−2.7	14.855
FA 24:5	C₂₄H₃₈O₂Cl	393.2582	−4.1	12.955
Monoacylglycerols (MG) and Diacylglycerols (DG)
MG 18:0	C₂₁H₄₀O₄Cl	391.2620	−0.2	10.376
MG 20:4	C₂₃H₃₈O₄Cl	413.2465	0.2	17.338
MG 20:3	C₂₃H₄₀O₄Cl	415.2631	2.5	20.052
MG 22:6	C₂₅H₃₈O₄Cl	437.2459	−1.1	15.148
DG 36:4	C₃₉H₆₈O₅Cl	651.4748	−2.0	9.042
DG 36:1	C₃₉H₇₄O₅Cl	657.5229	−0.2	9.097
Ceramides (Cer)
Cer d46:2	C₄₆H₈₉NO₃Cl	738.6601	8.7	10.092
Glycerophosphoethanolamines (PE)
PE O-38:3 or PE P38:2	C₄₃H₈₂NO₇PCl	790.5535	1.5	9.961
PE P-36:4 or PE O-36:5	C₄₁H₇₃NO₇Cl	722.5116	−1.9	11.627
PE 38:5	C₄₃H₇₅NO₈P	764.5244	1.1	10.616
PE 39:5	C₄₄H₇₇NO₈P	778.5378	−1.0	11.813
PE 40:5	C₄₅H₇₉NO₈P	792.5545	−1.6	−12.876
PE 39:4	C₄₄H₈₀NO₈PCl	816.5310	−0.7	11.928
PE 41:4	C₄₆H₈₄NO₈PCl	844.562	−1.4	9.197
Cardiolipins (CL)
CL 74:10	C₈₃H₁₄₀O₁₇P₂	735.4814	3.5	10.836
CL 76:9	C₈₅H₁₄₆O₁₇P₂	750.5045	2.9	9.173
CL 80:8	C₈₉H₁₅₆O₁₇P₂	779.5440	3.3	9.578
Phosphatidic acids (PA)
LysoPA 19:0	C₂₂H₄₅O₇P	451.2859	7.0	10.894
PA 24:2	C₃₇H₆₈O₈P	671.4676	2.8	10.733
PA 36:4	C₃₉H₆₈O₈P	695.4690	4.7	13.224
PA 37:5	C₄₀H₆₈O₈P	707.4674	2.4	9.715
PA 37:2	C₄₀H₇₄O₈P	713.5129	0.3	9.836
PA 39:6	C₄₂H₇₀O₈P	733.4810	−0.5	12.086
Glycerophosphoinositols (PI)
LysoPI 15:0	C₂₄H₄₆O₁₂P	557.2729	−0.5	10.667
LysoPI 32:0	C₄₁H₈₀O₁₂P	795.5396	0.4	9.086
PI O-33:2 or PI P-33:1	C₄₂H₇₉O₁₂PCl	841.5011	−1.0	9.257
PI P-35:2	C₄₄H₈₁O₁₂PCl	867.5158	−0.2	9.154
Glycerophosphoglycerols (PG)
PG 40:8	C₄₆H₇₄O₁₀P	817.5011	−1.7	16.007
PG 44:12	C₅₀H₇₄O₁₀P	865.4996	−3.4	15.160
Glycerophosphoserines (PS)
PS 36:1	C₄₂H₇₉NO₁₀P	788.5466	2.4	11.903
PS 39:8	C₄₅H₇₂NO₁₀PCl	852.4524	−7.5	17.193

E. Compounds identified by SAM as relatively less abundant in post- compared to pre-chemotherapy samples. Data were extracted from stromal regions of ER samples.
Metabolites
Uracil	C₄H₃O₂N₂	111.0199	−0.9	−11.953
Hypoxanthine	C₅H₃ON₄	135.0317	3.7	−22.577
Glutamic acid	C₅H₈NO₄	146.0449	−6.7	−10.498
Xanthine	C₅H₃O₂N₄	151.0260	−0.7	−17.540
Inosine	C₁₀H₂N₄O₅	267.0735	0.0	−16.967
Fatty acids (FA)
FA 12:0	C₁₂H₂₃O₂	199.1699	−2.5	−5.449
FA 18:1	C₁₈H₃₂O₂	281.2478	−2.8	−8.885
FA 20:4	C₂₀H₃₁O₂	303.2333	1.1	−8.974
FA 20:2	C₂₀H₃₅O₂	307.2638	−1.6	−7.230
FA 20:1	C₂₀H₃₇O₂	309.2795	−2.3	−13.741
FA 20:0	C₂₀H₃₉O₂	311.2952	−1.3	−9.172
FA 18:1	C₁₈H₃₄O₂Cl	317.2245	−2.5	−8.859
FA 22:5	C₂₂H₃₃O₂	329.2477	−2.7	−6.274
FA 22:4	C₂₂H₃₅O₂	331.2649	2.0	−11.732
FA 22:3	C₂₂H₃₇O₂	333.2794	−1.5	−6.074
FA 22:1	C₂₂H₄₁O₂	337.3102	−3.0	−9.161
FA 20:4	C₂₀H₃₂O₂Cl	339.2088	−2.4	−20.489
FA 22:0	C₂₂H₄₃O₂	339.3269	0.0	−6.886
FA 24:5	C₂₄H₃₇O₂	357.2807	2.2	−3.911
FA 24:4	C₂₄H₃₉O₂	359.2947	−2.5	−7.490
FA 24:1	C₂₄H₄₅O₂	365.3427	0.5	−23.955
FA 24:0	C₂₄H₄₇O₂	367.3586	1.2	−19.080
FA 24:5	C₂₄H₃₈O₂Cl	393.2582	4.1	−9.357
FA 11:1;O	C₁₁H₁₉O₃	199.1337	−1.4	−5.492
Monoacylglycerols (MG) and Diacylglycerols (DG)
MG 18:2	C₂₁H₃₈O₄Cl	389.2478	3.3	−9.341
MG 18:0	C₂₁H₄₀O₄Cl	391.2620	−0.2	−12.385
MG 20:0	C₂₃H₄₆O₄Cl	421.3103	3.1	−23.749
DG 34:2	C₃₇H₆₈O₅Cl	627.4758	−0.4	−5.296
DG 34:1	C₃₇H₇₀O₅Cl	629.4913	−0.6	−7.707
DG 36:3	C₃₉H₇₀O₅Cl	653.4928	1.6	−6.659
DG 36:2	C₃₉H₇₂O₅Cl	655.5080	1.0	−11.045
DG 38:4	C₄₁H₇₂O₅Cl	679.5089	2.2	−4.582
Ceramides (Cer)
Cer d32:1	C₃₂H₆₃NO₃Cl	544.4519	0.9	−19.867
Cer d34:2	C₃₄H₆₅NO₃Cl	570.4655	−1.8	−19.259
Cer d34:0	C₃₄H₆₉NO₃Cl	574.4962	−1.6	−19.485
Cer d38:1	C₃₈H₇₅NO₃Cl	628.5462	3.3	−6.822
Cer d40:1	C₄₀H₇₉NO₃Cl	656.5752	−0.1	−18.481
PI-Cer d27:2	C₃₃H₆₁NO₁₁P	678.3983	−0.7	−4.402
Cer d40:1	C₄₂H₇₉NO₃Cl	680.5770	2.4	−11.772
PE-Cer d37:1	C₃₉H₇₉N₂O₆PCl	737.5359	−1.5	−14.636
Cer d46:2	C₄₆H₈₉NO₃Cl	738.6601	8.7	−13.640
Glycerophosphoethanolamines (PE)
PE O-34:2 or PE P-34:1	C₃₉H₇₅NO₇P	700.5272	−2.1	−5.874
PE O-36:5 or PE P-36:4	C₄₁H₇₃NO₇Cl	722.5116	−1.9	−8.954
PE O-38:6 or PE P-38:5	C₄₃H₇₅NO₇P	748.5255	−4.2	−7.729
PE O-38:5 or PE P-36:4	C₄₃H₇₇NO₇P	750.5443	0.0	−11.090
PE O-38:3 or PE P-38:2	C₄₃H₈₂NO₇PCl	790.5535	1.5	−4.531
PE 37:1	C₄₂H₈₂NO₈PCl	794.5485	−0.8	−4.623
Cardiolipins (CL)
CL 72:7	C₈₁H₁₄₂O₁₇P₂	724.4855	−1.6	−6.514
CL 72:6	C₈₁H₁₄₄O₁₇P₂	725.4940	0.7	−6.330
Glycerophosphoinositols (PI)
PI 34:2	C₄₃H₇₈O₁₃P	833.5166	−2.4	−4.807
PI 34:1	C₄₃H₈₀O₁₃P	835.5342	0.0	−12.021
PI 36:4	C₄₅H₇₈O₁₃P	857.5163	−2.7	−6.558
PI 36:2	C₄₅H₈₂O₁₃P	861.5486	−1.5	−6.045
PI 36:1	C₄₅H₈₄O₁₃P	863.5643	−1.4	−14.574
PI 38:4	C₄₇H₈₂O₁₃P	885.5483	−1.8	−9.892
PI 38:3	C₄₇H₈₄O₁₃P	887.5629	−2.9	−9.073
PI 40:5	C₄₉H₈₄O₁₃P	911.5638	−1.9	−6.344
PI 40:4	C₄₉H₈₆O₁₃P	913.5793	−2.1	−7.552
Glycerophosphoglycerols (PG)
PG 34:1	C₄₀H₇₆O₁₀P	747.5160	−2.9	−12.887
PG 36:1	C₄₂H₈₀O₁₀P	775.5507	1.6	−15.975
Glycerophosphoserines (PS)
PS O-36:2 or PS P-36:1	C₄₂H₇₉NO₉P	772.5490	−1.0	−6.308
PS 38:4	C₄₄H₇₇NO₁₀P	810.5296	0.7	−9.858
PS 40:6	C₄₆H₇₇NO₁₀P	834.5271	−2.4	−14.218
PS 40:5	C₄₆H₇₉NO₁₀P	836.5406	−4.9	−16.751
PS 40:4	C₄₆H₈₁NO₁₀P	838.5644	4.8	−12.498
PS 42:6	C₄₈H₈₂NO₁₀P	862.5556	−5.5	−3.969

F. Compounds identified by SAM as relatively more abundant in post- compared to pre-chemotherapy samples. Data were extracted from stromal regions of ER samples.
Metabolites
Valeric acid	C₅H₉O₂	101.061	1.9	5.427
Fumaric acid	C₄H₃O₄	115.0035	−1.6	13.889
Taurine	C₂H₆NO₃S	124.0073	−0.7	13.426
Glutarate semialdehyde	C₅H₇O₃	115.0399	−1.5	5.951
Succinic acid	C₄H₅O₄	117.0195	1.4	8.33
Pyroglutamic acid	C₅H₆NO₃	128.0354	0.6	1.355
Aspartic acid	C₄H₆NO₄	132.0304	1.3	3.233
Malic acid	C₄H₅O₅	133.0141	−1.1	12.019
Hydroxyglutaric acid	C₅H₇O₅	147.0297	−1.3	15.204
Gluconic acid or Galactonic acid	C₆H₁₁O₇	195.051	0.0	8.924
Hexose	C₆H₁₂O₆Cl	215.0324	−1.8	25.277
Asp-His	C₁₀H₁₃N₄O₅	269.0883	−1.8	17.671
Fatty acids (FA)
FA 9:0	C₉H₁₇O₂	157.1232	−1.3	9.331
FA 11:7	C₁₁H₇O₂	171.0454	1.2	10.622
FA 10:0	C₁₀H₁₉O₂	171.1387	−2.3	5.978
FA 11:0	C₁₁H₂₁O₂	185.1548	0.5	0.723
FA 13:3	C₁₃H₁₉O₂	207.1383	−3.9	2.271
FA 14:0	C₁₄H₂₇O₂	227.201	−3.1	3.873
FA 15:0	C₁₅H₂₉O₂	241.2167	−2.5	8.34
FA 16:1	C₁₆H₂₉O₂	253.2166	−2.8	2.816
FA 16:0	C₁₆H₃₁O₂	255.2322	−3.1	5.791
FA 17:1	C₁₇H₃₁O₂	267.2324	−2.2	3.69
FA 17:0	C₁₇H₃₃O₂	269.2478	−3.0	3.318
FA 16:0;O	C₁₆H₃₁O₃	271.2285	2.2	1.324
FA 18:3	C₁₈H₂₉O₂	277.2165	−2.9	7.989
FA 18:2	C₁₈H₃₁O₂	279.2322	−2.9	1.013
FA 18:0	C₁₈H₃₅O₂	283.2634	−3.2	2.611
FA 18:1;O	C₁₈H₃₃O₃	297.2428	−2.4	5.597
FA 20:5	C₂₀H₂₉O₂	301.2168	−1.7	4.08
Diacylglycerols (DG)
DG 43:6	C₄₆H₇₈O₅Cl	745.5558	2.0	0.224
Glycerophosphoethanolamines (PE)
PE 34:1	C₃₉H₇₅NO₈P	716.519	−6.4	1.184
PE 38:5	C₄₃H₇₅NO₈P	764.5216	−2.6	1.99
Phosphatidic acids (PA)
PA 36:1	C₃₉H₇₄O₈P	701.5102	−3.5	6.809
PA 38:0	C₄₁H₈₁O₈PCl	767.5396	4.3	1.719
PA 43:7	C₄₆H₇₆O₈P	787.5278	−0.6	4.834
PA 45:7	C₄₈H₈₀O₈P	815.5575	−2.6	0.352
Glycerophosphoglycerols
PG 34:2	C₄₀H₇₄O₁₀P	745.4978	−6.3	1.953
PG 36:4	C₄₂H₇₄O₁₀P	769.4995	−3.9	5.211
PG 38:4	C₄₄H₇₈O₁₀P	797.5315	−2.9	3.107
PG 40:8	C₄₆H₇₄O₁₀P	817.5	−3.1	7.942
PG 40:6	C₄₆H₇₈O₁₀P	821.5299	−4.7	5.911
PG 40:5	C₄₆H₈₁O₁₀PCl	859.5275	1.6	3.737
Glycerophosphoserines (PS)
PS 34:1	C₄₀H₇₅NO₁₀P	760.5111	−3.02	8.04
PS 36:2	C₄₂H₇₇NO₁₀P	786.5262	−3.69	3.504
PS 40:2	C₄₆H₈₅NO₁₀P	842.5904	−1.54	2.065

G. Compounds identified by SAM as relatively more abundant in post- compared to pre-chemotherapy samples. Data were extracted from stromal regions of PR samples.
Metabolites
Fumaric acid	C₄H₃O₄	115.0035	−1.6	1.322
Taurine	C₂H₆NO₃S	124.0073	−0.7	21.157
Pyroglutamic acid	C₅H₆NO₃	128.0354	0.6	3.641
Aspartic acid	C₄H₆NO₄	132.0304	1.3	7.146
Aconitic acid	C₆H₅O₆	173.0091	−0.4	3.392
Gluconic acid or Galactonic acid	C₆H₁₁O₇	195.051	−5.3	12.54
Hexose	C₆H₁₂O₆Cl	215.0324	−1.8	19.122
Asp-His	C₁₀H₁₃N₄O₅	269.0883	−1.8	20.157
Uridine	C₉H₁₂N₂O₆Cl	279.0385	−1.4	1.824
Fatty acids (FA)
FA 9:0	C₉H₁₇O₂	157.1235	0.6	12.071
FA 10:0	C₁₀H₁₉O₂	171.1387	−2.3	11.921
FA 11:0	C₁₁H₂₁O₂	185.1548	0.5	2.680
FA 9:2	C₉H₁₄O₂Cl	189.0684	−2.1	1.391
FA 12:2	C₁₂H₁₉O₂	195.1387	−2.1	1.59
FA 13:3	C₁₃H₁₉O₂	207.1383	−3.9	3.376
FA(14:0)	C14H27O2	227.201	−3.1	7.26
FA 15:4	C₁₅H₂₁O₂	233.1547	0.0	2.254
FA 14:4;O	C₁₄H₁₉O₃	235.1338	−0.9	2.254
FA 15:0	C₂₀H₃₇O₂	241.2167	−2.3	5.397
FA 16:0	C₂₀H₃₉O₂	255.2322	−1.3	9.617
FA 19:0	C₁₉H₃₇O₂	297.2792	−2.4	0.853
FA 20:0	C₂₀H₃₉O₂	311.2948	−2.6	FA 20:0
FA 24:4	C₂₄H₃₉O₂	359.2945	−3.1	1.802
Ceramides (Cer)
Cer d34:1	C₃₄H₆₇NO₃Cl	572.4797	−3.1	5.171
Cer d42:2	C₄₂H₈₁NO₃Cl	682.5891	−2.9	4.551
Glycerophosphoethanolamines (PE)
PE 34:2	C₃₉H₇₃NO₈P	714.5125	6.4	3.216
PE O-36:5 or PE P-36:4	C₄₁H₇₃NO₇P	722.5104	−3.6	11.536
PE 36:2	C₄₁H₇₇NO₈P	742.5368	−3.2	2.06
PE 36:1	C₄₁H₇₉NO₈P	744.5519	−4.0	4.241
PE 37:5	C₄₂H₇₃NO₈P	750.5069	−1.3	5.344
PE 37:4	C₄₂H₇₅NO₈P	752.5268	4.3	5.244
PE 38:5	C₄₃H₇₅NO₈P	764.5216	−2.6	2.862
PE 38:4	C₄₃H₇₇NO₈P	766.5366	−3.4	0.425
PE 39:5	C₄₄H₇₇NO₈P	778.5363	−3.7	0.689
Cardiolipins (CL)
CL 72:8	C₈₁H₁₄₁O₁₇P₂	723.4766	3.0	13.016
CL 72:7	C₈₁H₁₄₂O₁₇P₂	724.4855	1.6	6.596
Phosphatidic acids (PA)
PA 34:1	C₃₇H₇₀O₈P	673.4776	−5.6	0.232
PA 36:2	C₃₉H₇₂O₈P	699.4942	−4.0	7.63
PA 36:1	C₃₉H₇₄O₈P	701.5102	−3.6	6.263
PA 35:0	C₃₈H₇₅O₈PCl	725.4895	0.1	1.202
PA 38:3	C₄₁H₇₄O₈P	725.5129	0.3	6.552
PA 41:6	C₄₄H₇₄O₈P	761.5141	1.8	2.944
PA 38:0	C₄₁H₈₁O₈PCl	767.5396	4.3	2.237
PA 43:7	C₄₆H₇₆O₈P	787.5278	−0.6	13.418
PA 43:6	C₄₆H₇₈O₈P	789.5452	1.5	14.853
PA 45:7	C₄₈H₈₀O₈P	815.5575	−2.6	7.342
PA 45:6	C₄₈H₈₂O₈P	817.5785	3.9	6.619
Glycerophosphoinositols (PI)
PI 34:1	C₄₃H₈₀O₁₃P	835.5303	−4.7	1.149
PI 36:4	C₄₅H₇₈O₁₃P	857.5155	−3.6	10.541
PI 36:2	C₄₅H₈₂O₁₃P	861.5486	−1.5	0.449
PI 38:5	C₄₇H₈₀O₁₃P	883.5314	−3.2	7.812
PI 38:4	C₄₇H₈₂O₁₃P	885.5465	−3.8	2.522
Glycerophosphoglycerols (PG)
PG 34:2	C₄₀H₇₄O₁₀P	745.4978	−6.3	10.578
PG 34:1	C₄₀H₇₆O₁₀P	747.5155	−3.6	9.167
PG 36:4	C₄₂H₇₄O₁₀P	769.4995	−3.9	11.536
PG 36:3	C₄₂H₇₆O₁₀P	771.5142	−5.2	9.769
PG 36:2	C₄₂H₇₈O₁₀P	773.5301	−4.8	17.46
PG 38:6	C₄₄H₇₄O₁₀P	793.5004	−2.6	1.432
PG 38:4	C₄₄H₇₈O₁₀P	797.5315	−2.9	5.684
PG 40:8	C₄₆H₇₄O₁₀P	817.5	−3.1	0.755
PG 40:6	C₄₆H₇₈O₁₀P	821.5299	−4.7	6.352
PG 40:5	C₄₆H₈₁O₁₀PCl	859.5275	1.6	9.626
PG 42:5	C₄₈H₈₅O₁₀PCl	887.5562	−1.4	0.826
Glycerophosphoserines (PS)
PS 34:1	C₄₀H₇₅NO₁₀P	760.5111	−3.0	15.483
PS 35:3	C₄₁H₇₃NO₁₀P	770.5023	5.8	8.446
PS O-36:2 or PS P-36:1	C₄₂H₇₉NO₉P	772.5479	−2.5	5.33
PS 36:2	C₄₂H₇₇NO₁₀P	786.5262	−3.7	10.854
PS 36:1	C₄₂H₇₉NO₁₀P	788.5419	−3.6	21.855
PS O-38:5 or PS P-38:4	C₄₄H₇₇NO₉P	794.5341	−0.1	2.789
PS 37:4	C₄₃H₇₅NO₁₀P	796.5157	2.9	2.768
PS 38:3	C₄₄H₇₉NO₁₀P	812.5409	−4.7	9.888
PS 38:1	C₄₄H₈₃NO₁₀P	816.5726	−4.2	4.956
PS 40:2	C₄₆H₈₅NO₁₀P	842.5904	−1.5	8.10

H. Compounds identified by SAM as relatively less abundant in post- compared to pre-chemotherapy samples. Data were extracted from stromal regions of PR samples.
Metabolites
Valeric acid	C₅H₉O₂	101.061	1.9	−2.427
Glutarate semialdehyde	C₅H₇O₃	115.0399	−1.5	−4.447
Succinic acid	C₄H₅O₄	117.0195	1.4	−12.384
Hydroxyvaleric acid	C₅H₉O₃	117.0559	1.7	−7.855
Malic acid	C₄H₅O₅	133.0141	−1.1	−8.58
Glutamic acid	C₅H₈NO₄	146.0457	−1.2	−4.628
Hydroxyglutaric acid	C₅H₇O₅	147.0297	−1.3	−12.647
Fatty acids (FA)
FA 9:1; O	C₉H₁₅O₄	171.1023	−1.8	−20.144
FA 11:1;O	C₁₁H₁₉O₃	199.1337	−1.4	−13.216
FA 12:0	C₁₂H₂₂O₂	199.1699	−2.3	−10.301
FA 16:1	C₁₆H₂₉O₂	253.2166	−2.8	−12.592
FA 17:1	C₁₇H₃₁O₂	267.2324	−2.2	−8.513
FA 16:0;O	C₁₆H₃₁O₃	271.2285	2.2	−8.934
FA 18:3	C₁₈H₂₉O₂	277.2165	−2.9	−7.175
FA 18:2	C₁₈H₃₁O₂	279.2322	−2.9	−13.189
FA 18:1	C₁₈H₃₃O₂	281.2478	−2.8	−11.404
FA 18:0	C₁₈H₃₅O₂	283.2634	−3.2	−3.155
FA 20:5	C₂₀H₂₉O₂	301.2168	−1.7	−12.692
FA 20:4	C₂₀H₃₁O₂	303.232	−3.3	−5.464
FA 20:3	C₂₀H₃₃O₂	305.2476	−3.3	−22.548
FA 20:2	C₂₀H₃₅O₂	307.2633	−3.3	−20.444
FA 20:1	C₂₀H₃₇O₂	309.2789	−3.2	−15.464
FA 22:6	C₂₂H₃₁O₂	327.2321	−2.8	−9.732
FA 22:5	C₂₂H₃₃O₂	329.2477	−2.7	−9.96
FA 22:4	C₂₂H₃₅O₂	331.2632	−3.3	−19.011
FA 22:3	C₂₂H₃₇O₂	333.2787	−3.6	−16.218
FA 22:1	C₂₂H₄₁O₂	337.3104	−2.4	−16.04
FA 20:4	C₂₀H₃₂O₂Cl	339.2086	−2.9	−3.325
FA 22:0	C₂₂H₄₃O₂	339.3267	−0.6	−12.848
FA 24:5	C₂₄H₃₇O₂	357.2785	−3.9	−6.204
FA 24:2	C₂₄H₄₃O₂	363.3257	−3.3	−17.31
FA 24:1	C₂₄H₄₅O₂	365.3417	−2.2	−23.635
FA 24:0	C₂₄H₄₇O₂	367.3574	−2.2	−22.636
FA 24:6	C₂₄H₃₆O₂Cl	391.2439	7.7	−2.463
FA 26:2	C₂₆H₄₇O₂	391.3564	−4.6	−12.891
FA 24:5	C₂₄H₃₈O₂Cl	393.261	11.2	−4.285
FA 26:1	C₂₆H₄₉O₂	393.3721	−4.3	−15.643
FA 26:0	C₂₆H₅₁O₂	395.3881	−3.5	−10.224
Monoacylglycerols (MG) and Diacylglycerols (DG)
MG 16:0	C₁₉H₃₈O₄Cl	365.2458	−1.6	−18.923
MG 18:0	C₂₁H₄₀O₄Cl	391.2620	−0.2	−12.385
MG 20:0	C₂₃H₄₆O₄Cl	421.3103	3.1	−23.749
MG 29:0	C₃₂H₆₃O₄	511.47	−6.3	−3.033
DG P-31:1	C₃₄H₆₃O₄	535.4717	−2.8	−11.621
DG O-31:1 or DG P-31:0	C₃₄H₆₅O₄	537.4878	−1.9	−14.271
DG P-33:2	C₃₆H₆₅O₄	561.4877	−2.0	−14.806
DG O-33:2 or DG P-33:1	C₃₆H₆₇O₄	563.5018	−4.8	−7.763
DG O-33:1 or DG P-33:0	C₃₆H₆₉O₄	565.5182	−3.4	−16.294
Glycerophosphoethanolamines (PE)
PE 39:6	C₄₄H₇₅NO₈P	776.5211	−3.2	−3.52
PE O-42:6 or PE P-42:5	C₄₇H₈₄NO₇PCl	840.5686	0.7	−4.849
Phosphatidic acids (PA)
PA 37:1	C₄₀H₇₆O₈P	715.5262	−2.9	−2.123
PA 38:2	C₄₁H₇₆O₈P	727.526	−3.2	−14.876
Glycerophosphoinositols (PI)
PI 40:4	C₄₉H₈₆O₁₃P	913.5793	−2.1	−7.552
PI 39:5	C₄₈H₈₃O₁₃PCl	933.5323	6.2	−2.112
Glycerophosphoserines (PS)
PS 38:4	C₄₄H₇₇NO₁₀P	810.5291	−1.0	−2.127
PS 40:6	C₄₆H₇₇NO₁₀P	834.5291	0.1	−12.505
PS 40:4	C₄₆H₈₁NO₁₀P	838.5604	0.7	−12.192

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Table 3 Attribution of compounds for post- versus pre-chemotherapy tumors (the m/z data was acquired using DESI-MS imaging in the negative ion mode; attributions were assigned based on high mass accuracy and MS/MS measurements).

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