ACCESSION: MSBNK-Eawag-EQ01154707
RECORD_TITLE: 6-O-Desmethyl-mycophenolic acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-02du-9800000000-b4d8097105ccfa9f5082
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.06
53.0386 C4H5+ 1 53.0386 -0.43
55.0178 C3H3O+ 1 55.0178 0.07
55.0543 C4H7+ 1 55.0542 1.09
65.0386 C5H5+ 1 65.0386 -0.22
66.0464 C5H6+ 1 66.0464 0.21
67.0544 C5H7+ 1 67.0542 2.78
77.0385 C6H5+ 1 77.0386 -0.62
79.0542 C6H7+ 1 79.0542 -0.6
80.0618 C6H8+ 1 80.0621 -3.02
81.0336 C5H5O+ 1 81.0335 1.12
81.0699 C6H9+ 1 81.0699 -0.02
83.0128 C4H3O2+ 1 83.0128 0.45
89.0388 C7H5+ 1 89.0386 2.11
90.0465 C7H6+ 1 90.0464 1.19
91.0542 C7H7+ 1 91.0542 -0.3
93.0335 C6H5O+ 1 93.0335 0.57
94.0412 C6H6O+ 1 94.0413 -0.87
95.0492 C6H7O+ 1 95.0491 0.35
103.0541 C8H7+ 1 103.0542 -1.17
105.0702 C8H9+ 1 105.0699 2.67
107.0491 C7H7O+ 1 107.0491 -0.47
108.0569 C7H8O+ 1 108.057 -0.52
109.0647 C7H9O+ 1 109.0648 -1.12
115.0544 C9H7+ 1 115.0542 1.52
119.0492 C8H7O+ 1 119.0491 0.09
122.0363 C7H6O2+ 1 122.0362 0.79
123.044 C7H7O2+ 1 123.0441 -0.31
135.044 C8H7O2+ 1 135.0441 -0.52
136.0519 C8H8O2+ 1 136.0519 0.07
137.0597 C8H9O2+ 1 137.0597 0.2
145.0284 C9H5O2+ 1 145.0284 -0.13
163.0389 C9H7O3+ 1 163.039 -0.19
165.0547 C9H9O3+ 1 165.0546 0.59
181.0497 C9H9O4+ 1 181.0495 1.02
193.0498 C10H9O4+ 1 193.0495 1.4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
51.0228 94818.5 23
53.0386 792212.9 194
55.0178 830574.5 204
55.0543 107696.7 26
65.0386 1981203.4 486
66.0464 261702.4 64
67.0544 358061.9 87
77.0385 1699811.2 417
79.0542 3949001.2 970
80.0618 525949.2 129
81.0336 156612.6 38
81.0699 1126674.9 276
83.0128 955965.1 234
89.0388 191460.2 47
90.0465 314991.1 77
91.0542 3141882.2 771
93.0335 154776.7 38
94.0412 420919.4 103
95.0492 1067424.9 262
103.0541 156518 38
105.0702 158105.9 38
107.0491 1859543.9 456
108.0569 688532.2 169
109.0647 882355.9 216
115.0544 230333.3 56
119.0492 605743.3 148
122.0363 377588.9 92
123.044 181790.2 44
135.044 1439193.5 353
136.0519 4066903 999
137.0597 473748.7 116
145.0284 572242.1 140
163.0389 4000801.8 982
165.0547 1617507.8 397
181.0497 284375.3 69
193.0498 256445.1 62
//
