ACCESSION: MSBNK-Eawag-EQ01154705
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$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: splash10-0006-0900000000-256d2f877619bf7ec10d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.64
55.0542 C4H7+ 1 55.0542 -0.85
67.0541 C5H7+ 1 67.0542 -2.34
69.0698 C5H9+ 1 69.0699 -0.6
79.0542 C6H7+ 1 79.0542 -0.02
81.0698 C6H9+ 1 81.0699 -0.68
83.0129 C4H3O2+ 1 83.0128 1.64
91.0541 C7H7+ 1 91.0542 -1.14
95.0492 C6H7O+ 1 95.0491 0.76
97.0648 C6H9O+ 1 97.0648 0.07
107.0493 C7H7O+ 1 107.0491 1.81
109.0647 C7H9O+ 1 109.0648 -0.56
119.0489 C8H7O+ 1 119.0491 -2.02
121.0646 C8H9O+ 1 121.0648 -1.38
123.0439 C7H7O2+ 1 123.0441 -1.12
135.0442 C8H7O2+ 1 135.0441 1.4
136.052 C8H8O2+ 1 136.0519 0.74
137.0597 C8H9O2+ 1 137.0597 -0.36
147.0438 C9H7O2+ 1 147.0441 -1.97
151.0385 C8H7O3+ 1 151.039 -3.22
161.0593 C10H9O2+ 1 161.0597 -2.27
163.0389 C9H7O3+ 1 163.039 -0.19
164.0468 C9H8O3+ 1 164.0468 0.11
165.0546 C9H9O3+ 1 165.0546 -0.25
175.0391 C10H7O3+ 1 175.039 1.02
178.026 C9H6O4+ 1 178.0261 -0.46
181.0491 C9H9O4+ 1 181.0495 -2.18
193.0495 C10H9O4+ 1 193.0495 -0.1
201.0909 C13H13O2+ 1 201.091 -0.43
209.0441 C10H9O5+ 1 209.0444 -1.62
225.091 C15H13O2+ 1 225.091 0.02
271.0974 C16H15O4+ 1 271.0965 3.54
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0177 343129.6 15
55.0542 76638.7 3
67.0541 200531.7 8
69.0698 305558.6 13
79.0542 451710 19
81.0698 887244.8 39
83.0129 160110.4 7
91.0541 392430.6 17
95.0492 173393.7 7
97.0648 512405.1 22
107.0493 167196 7
109.0647 674881.1 29
119.0489 352837.1 15
121.0646 112420.5 4
123.0439 198497.3 8
135.0442 138600.2 6
136.052 1329133.2 58
137.0597 1011824.5 44
147.0438 259501 11
151.0385 153559.6 6
161.0593 260060.7 11
163.0389 1995538.1 88
164.0468 1049612.9 46
165.0546 9956437 439
175.0391 221781.7 9
178.026 175700.7 7
181.0491 567245 25
193.0495 22652258 999
201.0909 179751.4 7
209.0441 101116.4 4
225.091 225780.4 9
271.0974 98284.4 4
//
