ACCESSION: MSBNK-Eawag-EQ01156302
RECORD_TITLE: ortho-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 11563
CH$NAME: ortho-Hydroxyatorvastatin
CH$NAME: Orthohydroxyatorvastatin
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O6
CH$EXACT_MASS: 574.2479151
CH$SMILES: CC(C1=C(C(NC2=CC=CC=C2O)=O)C(C3=CC=CC=C3)=C(C4=CC=C(F)C=C4)N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1
CH$LINK: PUBCHEM
CID:9808225
CH$LINK: INCHIKEY
CZBPKFICAYVHHM-JWQCQUIFSA-N
CH$LINK: CHEMSPIDER
7983984
AC$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 9.950 min
MS$FOCUSED_ION: BASE_PEAK 575.2551
MS$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$SPLASH: splash10-0006-0010900000-8e4cf2260ab135ed6e80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
136.0394 C7H6NO2+ 1 136.0393 0.76
250.1031 C17H13FN+ 1 250.1027 1.64
276.1193 C19H15FN+ 1 276.1183 3.5
279.1421 C19H18FN+ 1 279.1418 1.04
292.1497 C20H19FN+ 1 292.1496 0.37
294.1651 C20H21FN+ 1 294.1653 -0.44
306.1288 C20H17FNO+ 2 306.1289 -0.35
318.1659 C22H21FN+ 1 318.1653 1.9
320.1455 C21H19FNO+ 1 320.1445 2.99
344.1452 C23H19FNO+ 1 344.1445 2.02
362.1528 C26H20NO+ 3 362.1539 -3.26
398.1766 C23H25FNO4+ 3 398.1762 1.02
402.1867 C29H24NO+ 2 402.1852 3.53
422.2129 C26H29FNO3+ 2 422.2126 0.69
424.1547 C24H23FNO5+ 2 424.1555 -1.92
440.2235 C26H31FNO4+ 3 440.2232 0.69
441.2281 C26H33O6+ 2 441.2272 2.06
448.1908 C30H26NO3+ 2 448.1907 0.15
466.2026 C27H29FNO5+ 3 466.2024 0.41
575.2546 C33H36FN2O6+ 1 575.2552 -1.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
136.0394 371006.2 7
250.1031 1805184.5 38
276.1193 595852.6 12
279.1421 103302.8 2
292.1497 6214169.5 132
294.1651 950535.8 20
306.1288 182555.6 3
318.1659 469743.2 10
320.1455 112065.7 2
344.1452 79886.6 1
362.1528 1194690.8 25
398.1766 1299299 27
402.1867 444532.3 9
422.2129 6562335 140
424.1547 684406.9 14
440.2235 46677676 999
441.2281 423040.1 9
448.1908 716322.9 15
466.2026 9116631 195
575.2546 149507.2 3
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