ACCESSION: MSBNK-Eawag-EQ01154756
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11547
CH$NAME: 6-O-Desmethyl-mycophenolic acid
CH$NAME: 6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18O6
CH$EXACT_MASS: 306.1103383
CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1O)CC=C(C)CCC(=O)O)O
CH$IUPAC: InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)
CH$LINK: PUBCHEM
CID:57369640
CH$LINK: INCHIKEY
MHSRNZSBNXFMLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35031787
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.307 min
MS$FOCUSED_ION: BASE_PEAK 305.1029
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1031
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-0fkl-1900000000-654886dad67c6b2234cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.33
65.0399 C5H5- 1 65.0397 3.66
79.0553 C6H7- 1 79.0553 -0.86
89.0398 C7H5- 1 89.0397 1.19
91.0554 C7H7- 1 91.0553 1.11
93.0347 C6H5O- 1 93.0346 1.22
95.0504 C6H7O- 1 95.0502 1.22
106.0425 C7H6O- 1 106.0424 0.37
107.0504 C7H7O- 1 107.0502 1.94
119.0501 C8H7O- 1 119.0502 -1.38
120.0583 C8H8O- 1 120.0581 1.89
121.0659 C8H9O- 1 121.0659 0.06
131.0506 C9H7O- 1 131.0502 3.12
133.0658 C9H9O- 1 133.0659 -1.02
134.0373 C8H6O2- 1 134.0373 -0.02
135.0455 C8H7O2- 1 135.0452 2.38
147.0453 C9H7O2- 1 147.0452 0.73
148.0534 C9H8O2- 1 148.053 2.6
149.061 C9H9O2- 1 149.0608 1.47
158.0375 C10H6O2- 1 158.0373 0.77
159.0447 C10H7O2- 1 159.0452 -2.86
161.0605 C10H9O2- 1 161.0608 -2.03
163.0407 C9H7O3- 1 163.0401 4.08
173.0604 C11H9O2- 1 173.0608 -2.15
179.0346 C9H7O4- 1 179.035 -2.17
187.0762 C12H11O2- 1 187.0765 -1.45
191.0347 C10H7O4- 1 191.035 -1.36
203.0349 C11H7O4- 1 203.035 -0.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
59.0139 236568.9 247
65.0399 169878 177
79.0553 313224.8 327
89.0398 266931 278
91.0554 247812.4 258
93.0347 126943 132
95.0504 345321.7 360
106.0425 216089.2 225
107.0504 474443.7 495
119.0501 617466.2 645
120.0583 288854.8 301
121.0659 650539.9 679
131.0506 125097.3 130
133.0658 284801.3 297
134.0373 329431.5 344
135.0455 600941.2 627
147.0453 489040 510
148.0534 214258.7 223
149.061 270857.1 282
158.0375 120246.7 125
159.0447 244702.1 255
161.0605 696766.5 727
163.0407 220763.9 230
173.0604 803285.9 839
179.0346 135959.8 142
187.0762 401708 419
191.0347 956297.1 999
203.0349 808692.4 844
//
