ACCESSION: MSBNK-Eawag-EQ01154704
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-ca3502ae0f63c24cf3db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.21
69.0698 C5H9+ 1 69.0699 -1.6
79.0543 C6H7+ 1 79.0542 1.23
81.0698 C6H9+ 1 81.0699 -0.78
97.0648 C6H9O+ 1 97.0648 0.47
136.0519 C8H8O2+ 1 136.0519 -0.16
137.0596 C8H9O2+ 1 137.0597 -0.58
161.0599 C10H9O2+ 1 161.0597 1.24
163.0391 C9H7O3+ 1 163.039 0.56
164.0472 C9H8O3+ 1 164.0468 2.71
165.0547 C9H9O3+ 1 165.0546 0.31
181.0499 C9H9O4+ 1 181.0495 2.12
193.0495 C10H9O4+ 1 193.0495 -0.34
201.0912 C13H13O2+ 1 201.091 0.86
209.0441 C10H9O5+ 1 209.0444 -1.62
225.0921 C15H13O2+ 1 225.091 4.7
227.1076 C15H15O2+ 1 227.1067 4.2
253.0859 C16H13O3+ 1 253.0859 -0.08
261.112 C15H17O4+ 1 261.1121 -0.65
271.0973 C16H15O4+ 1 271.0965 3.09
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0179 311685.8 7
69.0698 311236 7
79.0543 177426.1 4
81.0698 640322.5 15
97.0648 729384.1 17
136.0519 176125.2 4
137.0596 365655.1 8
161.0599 161841.3 3
163.0391 324322.8 7
164.0472 350861.8 8
165.0547 3472700.8 84
181.0499 730940.4 17
193.0495 41254668 999
201.0912 226434.8 5
209.0441 286540.9 6
225.0921 379637.6 9
227.1076 198753.6 4
253.0859 213993.2 5
261.112 169129.2 4
271.0973 543043.9 13
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