ACCESSION: MSBNK-Eawag-EQ01154706
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$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: splash10-02tl-1900000000-d98bd386e4e933b945cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.15
55.018 C3H3O+ 1 55.0178 2.01
55.0541 C4H7+ 1 55.0542 -1.4
65.0387 C5H5+ 1 65.0386 1.89
67.0542 C5H7+ 1 67.0542 -0.63
69.0698 C5H9+ 1 69.0699 -1.48
77.0384 C6H5+ 1 77.0386 -2.21
79.0542 C6H7+ 1 79.0542 -0.31
80.0619 C6H8+ 1 80.0621 -1.97
81.0698 C6H9+ 1 81.0699 -0.87
83.0127 C4H3O2+ 1 83.0128 -1.21
91.0542 C7H7+ 1 91.0542 -0.81
94.0414 C6H6O+ 1 94.0413 0.75
95.0488 C6H7O+ 1 95.0491 -3.26
97.0646 C6H9O+ 1 97.0648 -2.21
105.07 C8H9+ 1 105.0699 1.14
107.049 C7H7O+ 1 107.0491 -1.54
108.0569 C7H8O+ 1 108.057 -0.17
109.0281 C6H5O2+ 1 109.0284 -3.07
109.0647 C7H9O+ 1 109.0648 -1.05
119.0491 C8H7O+ 1 119.0491 -0.68
121.0649 C8H9O+ 1 121.0648 1.14
123.044 C7H7O2+ 1 123.0441 -0.75
135.0438 C8H7O2+ 1 135.0441 -1.99
136.0519 C8H8O2+ 1 136.0519 -0.05
137.0597 C8H9O2+ 1 137.0597 -0.36
145.0284 C9H5O2+ 1 145.0284 0.18
147.0439 C9H7O2+ 1 147.0441 -1.14
151.0384 C8H7O3+ 1 151.039 -3.82
161.0593 C10H9O2+ 1 161.0597 -2.74
163.0389 C9H7O3+ 1 163.039 -0.28
164.0471 C9H8O3+ 1 164.0468 1.6
165.0546 C9H9O3+ 1 165.0546 -0.25
175.0396 C10H7O3+ 1 175.039 3.55
178.0261 C9H6O4+ 1 178.0261 0.49
181.0494 C9H9O4+ 1 181.0495 -1
193.0496 C10H9O4+ 1 193.0495 0.29
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0385 133992.9 13
55.018 488590.2 48
55.0541 150005 14
65.0387 201643.2 20
67.0542 227115.7 22
69.0698 137033.9 13
77.0384 350264.8 34
79.0542 1276875.9 126
80.0619 109724.1 10
81.0698 1118219.2 111
83.0127 378799.9 37
91.0542 1600719.8 158
94.0414 102549.2 10
95.0488 448358.8 44
97.0646 329891.8 32
105.07 115531.6 11
107.049 438334.5 43
108.0569 173944.3 17
109.0281 97935.7 9
109.0647 1416921.9 140
119.0491 643923.4 63
121.0649 158371.1 15
123.044 291497 28
135.0438 511282.9 50
136.0519 3787145.2 376
137.0597 1260321.6 125
145.0284 106889.4 10
147.0439 311704.7 30
151.0384 242120.4 24
161.0593 230917 22
163.0389 4864997.5 483
164.0471 1074565 106
165.0546 10057820 999
175.0396 193859.7 19
178.0261 215032.4 21
181.0494 675234.4 67
193.0496 7617073 756
//
