ACCESSION: MSBNK-Eawag-EQ01154755
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00dl-0900000000-d7291d42e59e385fb6c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.07
79.0554 C6H7- 1 79.0553 0.97
89.04 C7H5- 1 89.0397 3.93
93.0347 C6H5O- 1 93.0346 1.71
95.0504 C6H7O- 1 95.0502 1.94
105.071 C8H9- 1 105.071 0.36
106.0424 C7H6O- 1 106.0424 -0.21
107.0506 C7H7O- 1 107.0502 3.15
119.0504 C8H7O- 1 119.0502 1.18
120.058 C8H8O- 1 120.0581 -0.14
121.0659 C8H9O- 1 121.0659 0.13
123.0816 C8H11O- 1 123.0815 0.46
133.0659 C9H9O- 1 133.0659 0.36
134.0378 C8H6O2- 1 134.0373 3.63
135.0452 C8H7O2- 1 135.0452 0.68
147.0448 C9H7O2- 1 147.0452 -2.07
148.0533 C9H8O2- 1 148.053 2.19
149.0614 C9H9O2- 1 149.0608 3.93
160.0527 C10H8O2- 1 160.053 -1.58
161.0612 C10H9O2- 1 161.0608 2.24
161.0975 C11H13O- 1 161.0972 1.71
163.0399 C9H7O3- 1 163.0401 -0.98
173.0609 C11H9O2- 1 173.0608 0.49
178.0271 C9H6O4- 1 178.0272 -0.48
179.0352 C9H7O4- 1 179.035 0.98
187.0769 C12H11O2- 1 187.0765 2.63
189.1282 C13H17O- 1 189.1285 -1.78
191.0349 C10H7O4- 1 191.035 -0.57
192.0428 C10H8O4- 1 192.0428 0.08
203.0349 C11H7O4- 1 203.035 -0.5
205.0509 C11H9O4- 1 205.0506 1.31
231.0664 C13H11O4- 1 231.0663 0.36
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.0139 345289.1 173
79.0554 156410.2 78
89.04 127071.9 63
93.0347 208285.1 104
95.0504 351199.5 176
105.071 171919.5 86
106.0424 202080.7 101
107.0506 480845.7 241
119.0504 505822.8 253
120.058 818027.7 410
121.0659 1842889.2 925
123.0816 264982 133
133.0659 340657.9 170
134.0378 459210.5 230
135.0452 932032.9 467
147.0448 585936.7 294
148.0533 875050.6 439
149.0614 397651.9 199
160.0527 187538.3 94
161.0612 990607.6 497
161.0975 244948 122
163.0399 295971 148
173.0609 762351.6 382
178.0271 595333.1 298
179.0352 386305.1 193
187.0769 377741.8 189
189.1282 234222.3 117
191.0349 1990163.4 999
192.0428 664119.9 333
203.0349 1058511.6 531
205.0509 346265.4 173
231.0664 215778.2 108
//
