ACCESSION: MSBNK-Eawag-EQ01156202
RECORD_TITLE: para-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 30%; 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 11562
CH$NAME: para-Hydroxyatorvastatin
CH$NAME: 7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O6
CH$EXACT_MASS: 574.2479151
CH$SMILES: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
CH$LINK: CHEBI
168285
CH$LINK: PUBCHEM
CID:3364535
CH$LINK: INCHIKEY
SOZOATLLFFVAPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2610328
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-608
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 8.169 min
MS$FOCUSED_ION: BASE_PEAK 575.2547
MS$FOCUSED_ION: PRECURSOR_M/Z 575.2552
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$SPLASH: splash10-0006-0010900000-37c5452b76a80718985e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0443 C6H6NO+ 1 108.0444 -0.99
250.1023 C17H13FN+ 1 250.1027 -1.41
276.1179 C19H15FN+ 1 276.1183 -1.36
280.1486 C19H19FN+ 1 280.1496 -3.69
292.1495 C20H19FN+ 1 292.1496 -0.36
294.1651 C20H21FN+ 1 294.1653 -0.44
320.1456 C21H19FNO+ 1 320.1445 3.46
362.1532 C26H20NO+ 2 362.1539 -2.09
378.223 C25H29FNO+ 2 378.2228 0.48
398.1762 C23H25FNO4+ 3 398.1762 0.02
404.202 C26H27FNO2+ 2 404.202 -0.12
422.2127 C26H29FNO3+ 2 422.2126 0.26
440.2231 C26H31FNO4+ 3 440.2232 -0.08
441.2259 C26H33O6+ 1 441.2272 -2.85
448.1908 C30H26NO3+ 2 448.1907 0.09
466.2023 C27H29FNO5+ 3 466.2024 -0.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
108.0443 181878.6 2
250.1023 2428978 36
276.1179 789659.9 11
280.1486 448849.6 6
292.1495 8244580 123
294.1651 1502807 22
320.1456 178698.8 2
362.1532 1672229 25
378.223 318605.8 4
398.1762 1696003.8 25
404.202 1691497.5 25
422.2127 8899184 133
440.2231 66652160 999
441.2259 860063.2 12
448.1908 726482.9 10
466.2023 4757846 71
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