ACCESSION: MSBNK-Eawag-EQ01156203
RECORD_TITLE: para-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0udi-0091000000-c0f1cfcf2da4bdda67a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 0.08
83.0491 C5H7O+ 1 83.0491 -0.48
101.0594 C5H9O2+ 1 101.0597 -2.85
108.0443 C6H6NO+ 1 108.0444 -0.99
136.0393 C7H6NO2+ 1 136.0393 -0.25
209.0764 C15H10F+ 2 209.0761 1.33
237.095 C16H12FN+ 1 237.0948 0.68
238.1027 C16H13FN+ 1 238.1027 -0.01
248.0876 C17H11FN+ 1 248.087 2.25
249.0948 C17H12FN+ 1 249.0948 -0.14
250.1026 C17H13FN+ 1 250.1027 -0.07
252.1183 C17H15FN+ 1 252.1183 0.14
262.1028 C18H13FN+ 1 262.1027 0.6
264.1183 C18H15FN+ 1 264.1183 -0.07
276.0827 C18H11FNO+ 1 276.0819 2.76
276.118 C19H15FN+ 1 276.1183 -1.03
277.1256 C19H16FN+ 1 277.1261 -2.06
280.1497 C19H19FN+ 1 280.1496 0.45
292.1496 C20H19FN+ 1 292.1496 0.05
294.1656 C20H21FN+ 1 294.1653 1.01
300.1187 C21H15FN+ 1 300.1183 1.47
302.0959 C23H12N+ 2 302.0964 -1.67
302.134 C21H17FN+ 1 302.134 0.17
306.1279 C20H17FNO+ 2 306.1289 -3.04
318.1656 C22H21FN+ 1 318.1653 1.13
320.1449 C21H19FNO+ 2 320.1445 1.27
336.177 C22H23FNO+ 1 336.1758 3.5
344.1434 C26H18N+ 3 344.1434 0.2
362.1538 C26H20NO+ 3 362.1539 -0.4
378.2238 C25H29FNO+ 1 378.2228 2.66
379.1573 C23H22FNO3+ 2 379.1578 -1.27
398.1768 C23H25FNO4+ 3 398.1762 1.56
404.2023 C26H27FNO2+ 2 404.202 0.63
422.2128 C26H29FNO3+ 2 422.2126 0.4
440.2235 C26H31FNO4+ 3 440.2232 0.83
466.2023 C27H29FNO5+ 3 466.2024 -0.31
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.0542 705609.3 23
83.0491 386759.9 13
101.0594 373101.5 12
108.0443 2025982.6 68
136.0393 360375.8 12
209.0764 213266.8 7
237.095 311640.4 10
238.1027 2218827.5 74
248.0876 358764.8 12
249.0948 1953467.2 65
250.1026 29610084 999
252.1183 1093426.5 36
262.1028 1481170.8 49
264.1183 647487.9 21
276.0827 1023605.7 34
276.118 12352392 416
277.1256 419423.6 14
280.1497 899899.6 30
292.1496 10996570 371
294.1656 973516.5 32
300.1187 180550.1 6
302.0959 327181.8 11
302.134 1414962.6 47
306.1279 836800.2 28
318.1656 2313492.8 78
320.1449 1700818 57
336.177 711945.6 24
344.1434 1088161.5 36
362.1538 4488363.5 151
378.2238 236705.2 7
379.1573 530186.4 17
398.1768 360812.4 12
404.2023 657899.7 22
422.2128 1281654 43
440.2235 2240197 75
466.2023 1954077.9 65
//
