ACCESSION: MSBNK-Eawag-EQ01154754
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-01oy-0930000000-4310ef7917d400fb20e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.014 C2H3O2- 1 59.0139 2.27
95.0502 C6H7O- 1 95.0502 0.09
105.0709 C8H9- 1 105.071 -0.3
107.0501 C7H7O- 1 107.0502 -1.19
119.0503 C8H7O- 1 119.0502 0.73
120.0579 C8H8O- 1 120.0581 -1.67
121.0659 C8H9O- 1 121.0659 -0.32
123.0817 C8H11O- 1 123.0815 1.27
134.0374 C8H6O2- 1 134.0373 0.33
135.0455 C8H7O2- 1 135.0452 2.83
148.0528 C9H8O2- 1 148.053 -1.11
149.0611 C9H9O2- 1 149.0608 1.99
160.0532 C10H8O2- 1 160.053 1.66
161.0609 C10H9O2- 1 161.0608 0.91
161.0971 C11H13O- 1 161.0972 -0.47
162.0688 C10H10O2- 1 162.0686 0.92
173.0609 C11H9O2- 1 173.0608 0.85
173.1339 C13H17- 1 173.1336 2.16
178.0274 C9H6O4- 1 178.0272 1.32
179.0347 C9H7O4- 1 179.035 -1.75
187.0771 C12H11O2- 1 187.0765 3.37
189.1284 C13H17O- 1 189.1285 -0.24
191.0349 C10H7O4- 1 191.035 -0.57
192.0428 C10H8O4- 1 192.0428 0
193.0508 C10H9O4- 1 193.0506 1.12
199.113 C14H15O- 1 199.1128 0.78
203.0352 C11H7O4- 1 203.035 1.23
205.0507 C11H9O4- 1 205.0506 0.12
217.1236 C14H17O2- 1 217.1234 0.71
233.0823 C13H13O4- 1 233.0819 1.69
243.1017 C15H15O3- 1 243.1027 -4.04
261.1131 C15H17O4- 1 261.1132 -0.58
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.014 366410.5 66
95.0502 279405.2 50
105.0709 311220.6 56
107.0501 272881.6 49
119.0503 208534.9 37
120.0579 589987.5 106
121.0659 3541794.5 639
123.0817 365631.7 66
134.0374 651079.5 117
135.0455 511186.2 92
148.0528 3047599.8 550
149.0611 1101424.1 199
160.0532 250627 45
161.0609 1136604.8 205
161.0971 329719.8 59
162.0688 633040.3 114
173.0609 470547.6 85
173.1339 258569 46
178.0274 964949.1 174
179.0347 1376092.6 248
187.0771 380027.5 68
189.1284 1236007.5 223
191.0349 3490997 630
192.0428 4637046 837
193.0508 503879.4 91
199.113 173269.9 31
203.0352 556711.6 100
205.0507 902351.8 163
217.1236 1455840.1 263
233.0823 353712.5 63
243.1017 144271.7 26
261.1131 5528763 999
//
