ACCESSION: MSBNK-Eawag-EQ01154753
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-03di-0590000000-06b5f857b983a97e5710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.96
95.0502 C6H7O- 1 95.0502 -0.23
121.0658 C8H9O- 1 121.0659 -0.95
135.0448 C8H7O2- 1 135.0452 -2.6
147.0449 C9H7O2- 1 147.0452 -1.55
148.0529 C9H8O2- 1 148.053 -0.39
149.0607 C9H9O2- 1 149.0608 -0.67
161.0606 C10H9O2- 1 161.0608 -1.36
162.0689 C10H10O2- 1 162.0686 1.39
173.1334 C13H17- 1 173.1336 -1.19
178.0267 C9H6O4- 1 178.0272 -2.37
179.0349 C9H7O4- 1 179.035 -0.3
189.0925 C12H13O2- 1 189.0921 2.06
189.128 C13H17O- 1 189.1285 -2.34
191.035 C10H7O4- 1 191.035 -0.17
192.0427 C10H8O4- 1 192.0428 -0.47
193.0504 C10H9O4- 1 193.0506 -1.17
199.1121 C14H15O- 1 199.1128 -3.51
203.0344 C11H7O4- 1 203.035 -2.91
205.05 C11H9O4- 1 205.0506 -3.08
217.1231 C14H17O2- 1 217.1234 -1.54
243.1024 C15H15O3- 1 243.1027 -1.02
261.1131 C15H17O4- 1 261.1132 -0.35
305.1024 C16H17O6- 1 305.1031 -2.03
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
59.0138 163371.3 4
95.0502 275825.2 7
121.0658 2554296.8 66
135.0448 219956.2 5
147.0449 134485.2 3
148.0529 2656967.5 69
149.0607 891550.6 23
161.0606 370934.6 9
162.0689 785144.6 20
173.1334 698465.3 18
178.0267 834388.6 21
179.0349 2245779.5 58
189.0925 258985.5 6
189.128 1391871.2 36
191.035 3405119.8 89
192.0427 9367480 244
193.0504 975842.8 25
199.1121 314949.6 8
203.0344 214860 5
205.05 1046012.2 27
217.1231 3545917.5 92
243.1024 509431.7 13
261.1131 38219352 999
305.1024 2815349.2 73
//
