ACCESSION: MSBNK-Eawag-EQ01154709
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 180%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.296 min
MS$FOCUSED_ION: BASE_PEAK 307.1173
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1176
MS$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: splash10-004i-9000000000-befb0bb446342c867429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.03
51.0229 C4H3+ 1 51.0229 -1.46
53.0022 C3HO+ 1 53.0022 0.02
53.0385 C4H5+ 1 53.0386 -0.71
55.0177 C3H3O+ 1 55.0178 -1.66
63.0229 C5H3+ 1 63.0229 -0.44
65.0385 C5H5+ 1 65.0386 -1.04
66.0463 C5H6+ 1 66.0464 -0.94
67.0178 C4H3O+ 1 67.0178 -0.28
77.0385 C6H5+ 1 77.0386 -0.52
78.0465 C6H6+ 1 78.0464 1.5
79.0542 C6H7+ 1 79.0542 -0.21
80.0619 C6H8+ 1 80.0621 -1.49
83.0127 C4H3O2+ 1 83.0128 -1.12
89.0384 C7H5+ 1 89.0386 -1.66
90.0463 C7H6+ 1 90.0464 -0.85
91.0541 C7H7+ 1 91.0542 -1.81
93.0336 C6H5O+ 1 93.0335 1.23
94.0414 C6H6O+ 1 94.0413 1.15
95.0491 C6H7O+ 1 95.0491 -0.37
107.0491 C7H7O+ 1 107.0491 -0.76
115.0544 C9H7+ 1 115.0542 1.52
128.062 C10H8+ 1 128.0621 -0.47
135.0445 C8H7O2+ 1 135.0441 2.99
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0152 167847.7 49
51.0229 1353620.9 400
53.0022 577437.6 170
53.0385 1336591.4 395
55.0177 600179.3 177
63.0229 380609 112
65.0385 3104121 917
66.0463 359759.9 106
67.0178 144425.7 42
77.0385 3138908 928
78.0465 109988.2 32
79.0542 3378922.8 999
80.0619 160480.5 47
83.0127 664712.2 196
89.0384 514166.1 152
90.0463 149893 44
91.0541 747541 221
93.0336 143525.8 42
94.0414 350659.8 103
95.0491 1544907.9 456
107.0491 1296353.8 383
115.0544 183842.5 54
128.062 164542.4 48
135.0445 340360.4 100
//
