ACCESSION: MSBNK-Eawag-EQ01154708
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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-9200000000-be019e1fe5af3cce8ab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.87
53.0022 C3HO+ 1 53.0022 0.45
53.0386 C4H5+ 1 53.0386 0.29
55.0178 C3H3O+ 1 55.0178 0.07
55.0542 C4H7+ 1 55.0542 -0.57
63.0229 C5H3+ 1 63.0229 0.16
65.0385 C5H5+ 1 65.0386 -0.46
66.0464 C5H6+ 1 66.0464 -0.37
67.0179 C4H3O+ 1 67.0178 1.54
67.0543 C5H7+ 1 67.0542 1.07
69.0338 C4H5O+ 1 69.0335 3.94
77.0386 C6H5+ 1 77.0386 -0.33
78.0464 C6H6+ 1 78.0464 -0.46
79.0542 C6H7+ 1 79.0542 -0.5
80.0621 C6H8+ 1 80.0621 0.7
81.0335 C5H5O+ 1 81.0335 -0.2
81.0701 C6H9+ 1 81.0699 2.8
83.0128 C4H3O2+ 1 83.0128 0.08
89.0385 C7H5+ 1 89.0386 -0.46
90.0464 C7H6+ 1 90.0464 0.26
91.0542 C7H7+ 1 91.0542 0.2
93.0334 C6H5O+ 1 93.0335 -1.31
94.0411 C6H6O+ 1 94.0413 -2.17
95.0492 C6H7O+ 1 95.0491 0.11
107.0491 C7H7O+ 1 107.0491 -0.61
108.0571 C7H8O+ 1 108.057 0.89
109.0652 C7H9O+ 1 109.0648 3.5
115.0543 C9H7+ 1 115.0542 0.92
119.0493 C8H7O+ 1 119.0491 1.12
128.0619 C10H8+ 1 128.0621 -0.82
135.0439 C8H7O2+ 1 135.0441 -1.19
136.052 C8H8O2+ 1 136.0519 0.74
145.0286 C9H5O2+ 1 145.0284 1.24
163.0385 C9H7O3+ 1 163.039 -2.71
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0229 676599 140
53.0022 381169.3 78
53.0386 1317094.4 272
55.0178 893322.4 184
55.0542 131005.8 27
63.0229 239924.4 49
65.0385 3356112 694
66.0464 440563.9 91
67.0179 155133.2 32
67.0543 188599.9 39
69.0338 74139.5 15
77.0386 3294231.8 681
78.0464 102228.8 21
79.0542 4825483 999
80.0621 396757.9 82
81.0335 175679.6 36
81.0701 279570.7 57
83.0128 1102507.5 228
89.0385 617660.1 127
90.0464 373172.1 77
91.0542 1949566.8 403
93.0334 128449 26
94.0411 404751.7 83
95.0492 1274145.5 263
107.0491 2447434.8 506
108.0571 205330 42
109.0652 184418.5 38
115.0543 169084.7 35
119.0493 191182.4 39
128.0619 128031.9 26
135.0439 1109466.2 229
136.052 844294.6 174
145.0286 201721.6 41
163.0385 569799.7 117
//
