ACCESSION: MSBNK-Eawag-EQ01156204
RECORD_TITLE: para-Hydroxyatorvastatin; 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 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 60 % (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$SPLASH: splash10-0udi-0090000000-1b883dadedf45d0f019c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0127 C3H3O2+ 1 71.0128 -1.08
79.0542 C6H7+ 1 79.0542 -0.12
81.0334 C5H5O+ 1 81.0335 -1.24
83.0493 C5H7O+ 1 83.0491 1.91
91.0543 C7H7+ 1 91.0542 0.7
101.0595 C5H9O2+ 1 101.0597 -1.57
104.0494 C7H6N+ 1 104.0495 -1.11
108.0443 C6H6NO+ 1 108.0444 -0.64
109.0448 C7H6F+ 1 109.0448 -0.02
115.0541 C9H7+ 1 115.0542 -1.4
117.0575 C8H7N+ 1 117.0573 1.82
122.04 C7H5FN+ 1 122.0401 -0.65
129.0701 C10H9+ 1 129.0699 1.45
133.0445 C9H6F+ 1 133.0448 -2.02
136.0393 C7H6NO2+ 1 136.0393 -0.14
154.0654 C11H8N+ 1 154.0651 1.98
203.085 C16H11+ 1 203.0855 -2.61
209.076 C15H10F+ 2 209.0761 -0.71
221.0769 C16H10F+ 2 221.0761 3.52
230.097 C17H12N+ 2 230.0964 2.45
233.0761 C17H10F+ 2 233.0761 -0.15
235.0792 C16H10FN+ 1 235.0792 -0.11
236.0864 C16H11FN+ 1 236.087 -2.56
237.094 C16H12FN+ 1 237.0948 -3.31
238.1027 C16H13FN+ 1 238.1027 0.24
248.0866 C17H11FN+ 1 248.087 -1.57
249.0948 C17H12FN+ 1 249.0948 -0.14
250.1027 C17H13FN+ 1 250.1027 0.06
251.1083 C14H16FO3+ 1 251.1078 2.17
252.1186 C17H15FN+ 1 252.1183 1.11
259.0928 C19H12F+ 2 259.0918 4.15
261.0943 C18H12FN+ 1 261.0948 -2.16
262.1025 C18H13FN+ 1 262.1027 -0.45
263.1103 C18H14FN+ 1 263.1105 -0.84
264.0819 C17H11FNO+ 2 264.0819 -0.16
264.1187 C18H15FN+ 1 264.1183 1.66
275.11 C19H14FN+ 1 275.1105 -1.66
276.0822 C18H11FNO+ 1 276.0819 0.99
276.1179 C19H15FN+ 1 276.1183 -1.36
277.1253 C19H16FN+ 1 277.1261 -3.16
278.1342 C19H17FN+ 1 278.134 0.87
289.1267 C20H16FN+ 1 289.1261 2.07
290.1344 C20H17FN+ 1 290.134 1.4
292.1495 C20H19FN+ 1 292.1496 -0.36
300.1192 C21H15FN+ 1 300.1183 2.89
302.0972 C23H12N+ 2 302.0964 2.67
302.135 C21H17FN+ 1 302.134 3.4
306.1289 C20H17FNO+ 2 306.1289 0.25
318.1663 C22H21FN+ 1 318.1653 3.24
344.1436 C26H18N+ 2 344.1434 0.73
362.1543 C26H20NO+ 2 362.1539 0.86
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
71.0127 302717.8 9
79.0542 771227.3 24
81.0334 181336.4 5
83.0493 629423.5 19
91.0543 137757.7 4
101.0595 450404.9 14
104.0494 319949.9 10
108.0443 4308276.5 135
109.0448 215492 6
115.0541 470267.9 14
117.0575 154556 4
122.04 398733.2 12
129.0701 267774.5 8
133.0445 331486 10
136.0393 187146.9 5
154.0654 316874.6 9
203.085 362805.9 11
209.076 568152.7 17
221.0769 137324.6 4
230.097 831208.7 26
233.0761 1477217.8 46
235.0792 1057534.4 33
236.0864 136655.7 4
237.094 928509.6 29
238.1027 2749126.5 86
248.0866 1793836.6 56
249.0948 4324993 136
250.1027 31695326 999
251.1083 476982.2 15
252.1186 832054 26
259.0928 284936.2 8
261.0943 624027.2 19
262.1025 1937320.4 61
263.1103 241004.5 7
264.0819 929867.7 29
264.1187 988185.6 31
275.11 447503.9 14
276.0822 1190903.2 37
276.1179 11879733 374
277.1253 846419.8 26
278.1342 374224.9 11
289.1267 263054.1 8
290.1344 744063.8 23
292.1495 1719293.8 54
300.1192 210490.4 6
302.0972 245715.9 7
302.135 1530517.5 48
306.1289 1050989.2 33
318.1663 618964.9 19
344.1436 258459.9 8
362.1543 1630961.2 51
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