ACCESSION: MSBNK-Eawag-EQ01156207
RECORD_TITLE: para-Hydroxyatorvastatin; 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 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 120 % (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$SPLASH: splash10-001i-3890000000-1f315c7c84907fabe060
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 1.07
68.0131 C3H2NO+ 1 68.0131 0.17
69.0335 C4H5O+ 1 69.0335 0.63
71.0128 C3H3O2+ 1 71.0128 0.1
77.0385 C6H5+ 1 77.0386 -0.62
79.0541 C6H7+ 1 79.0542 -0.99
80.0495 C5H6N+ 1 80.0495 -0.22
81.0334 C5H5O+ 1 81.0335 -1.05
83.029 C5H4F+ 1 83.0292 -2.17
83.0491 C5H7O+ 1 83.0491 -0.76
89.0387 C7H5+ 1 89.0386 1.51
90.0465 C7H6+ 1 90.0464 1.27
91.0543 C7H7+ 1 91.0542 0.79
95.0493 C6H7O+ 1 95.0491 1.96
101.0386 C8H5+ 1 101.0386 -0.1
103.0543 C8H7+ 1 103.0542 1.06
104.0494 C7H6N+ 1 104.0495 -0.52
105.0449 C6H5N2+ 1 105.0447 1.42
107.0293 C7H4F+ 1 107.0292 1.57
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0446 C7H6F+ 1 109.0448 -2.12
115.0541 C9H7+ 1 115.0542 -1.4
116.0497 C8H6N+ 1 116.0495 1.95
117.0576 C8H7N+ 1 117.0573 2.15
121.0451 C8H6F+ 1 121.0448 2.26
122.0397 C7H5FN+ 1 122.0401 -2.91
123.0356 C6H4FN2+ 1 123.0353 2.56
125.0384 C10H5+ 1 125.0386 -1.64
126.0462 C10H6+ 1 126.0464 -1.67
127.0541 C10H7+ 1 127.0542 -1.21
128.0495 C9H6N+ 1 128.0495 0.51
128.0623 C10H8+ 1 128.0621 1.56
129.0449 C8H5N2+ 1 129.0447 1.02
129.0697 C10H9+ 1 129.0699 -1.51
130.0653 C9H8N+ 1 130.0651 1.01
133.0448 C9H6F+ 1 133.0448 0.16
135.0483 C8H6FN+ 1 135.0479 2.93
139.0541 C11H7+ 1 139.0542 -0.79
141.07 C11H9+ 1 141.0699 1.2
145.0447 C10H6F+ 1 145.0448 -1.05
145.0647 C10H9O+ 1 145.0648 -0.4
152.049 C11H6N+ 1 152.0495 -2.94
152.0623 C12H8+ 1 152.0621 1.45
153.057 C11H7N+ 1 153.0573 -1.81
153.0705 C12H9+ 2 153.0699 4.05
155.0602 C10H7N2+ 1 155.0604 -1.05
163.0551 C10H8FO+ 1 163.0554 -1.66
165.0703 C13H9+ 2 165.0699 2.36
166.0652 C12H8N+ 1 166.0651 0.54
167.0724 C12H9N+ 1 167.073 -3.47
172.056 C11H7FN+ 1 172.0557 1.7
173.0504 C10H6FN2+ 1 173.051 -2.96
180.0806 C13H10N+ 1 180.0808 -0.78
183.0604 C13H8F+ 2 183.0605 -0.55
189.0698 C15H9+ 1 189.0699 -0.66
196.0683 C14H9F+ 2 196.0683 0.16
200.0623 C16H8+ 2 200.0621 1.07
201.07 C16H9+ 1 201.0699 0.62
202.0779 C16H10+ 2 202.0777 1.22
203.086 C16H11+ 2 203.0855 2.35
207.06 C15H8F+ 1 207.0605 -2.13
213.0704 C17H9+ 2 213.0699 2.29
217.0896 C16H11N+ 2 217.0886 4.67
220.0682 C16H9F+ 2 220.0683 -0.35
221.0767 C16H10F+ 2 221.0761 2.62
227.0732 C17H9N+ 2 227.073 1.04
230.0966 C17H12N+ 2 230.0964 0.93
231.0609 C8H11N2O6+ 2 231.0612 -1.26
233.0763 C17H10F+ 2 233.0761 0.9
234.0711 C16H9FN+ 1 234.0714 -0.91
235.079 C16H10FN+ 1 235.0792 -0.7
236.0881 C16H11FN+ 1 236.087 4.68
241.0896 C15H12FNO+ 2 241.0897 -0.7
248.087 C17H11FN+ 1 248.087 -0.03
249.0953 C17H12FN+ 1 249.0948 1.7
250.1032 C17H13FN+ 1 250.1027 2.19
257.0763 C19H10F+ 2 257.0761 0.95
259.0796 C18H10FN+ 1 259.0792 1.81
260.0867 C18H11FN+ 1 260.087 -1.06
261.0949 C18H12FN+ 1 261.0948 0.18
262.1023 C18H13FN+ 1 262.1027 -1.26
272.0869 C19H11FN+ 1 272.087 -0.54
274.1032 C19H13FN+ 1 274.1027 1.94
276.118 C19H15FN+ 1 276.1183 -0.92
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
65.0386 249248.6 62
68.0131 277620.6 70
69.0335 160530.1 40
71.0128 176386.8 44
77.0385 1279254 323
79.0541 241438.1 61
80.0495 403508.7 101
81.0334 3952447 999
83.029 274082 69
83.0491 176378 44
89.0387 274745.2 69
90.0465 185186 46
91.0543 603448 152
95.0493 340415.3 86
101.0386 283607.2 71
103.0543 385655.1 97
104.0494 481635.3 121
105.0449 308570.8 77
107.0293 142298 35
108.0444 3156711.5 797
109.0446 689380.8 174
115.0541 1918145 484
116.0497 130734.1 33
117.0576 436161.3 110
121.0451 147655 37
122.0397 590575.7 149
123.0356 198177.4 50
125.0384 529537.2 133
126.0462 183833 46
127.0541 1788596.9 452
128.0495 575369.4 145
128.0623 1202645.4 303
129.0449 376356.1 95
129.0697 164395.3 41
130.0653 211575.3 53
133.0448 1499899.1 379
135.0483 222112.6 56
139.0541 184743.9 46
141.07 254477.8 64
145.0447 498797.7 126
145.0647 503396.1 127
152.049 201919.6 51
152.0623 560047.4 141
153.057 183010 46
153.0705 189246.7 47
155.0602 1240930.2 313
163.0551 114262.5 28
165.0703 271057.1 68
166.0652 93972 23
167.0724 273887.5 69
172.056 483377.1 122
173.0504 650576.6 164
180.0806 211091.3 53
183.0604 876571.9 221
189.0698 433571.3 109
196.0683 595276.5 150
200.0623 142717.1 36
201.07 353580.7 89
202.0779 2152985.8 544
203.086 213094.3 53
207.06 1312884.9 331
213.0704 332761.3 84
217.0896 145111.1 36
220.0682 2758693.2 697
221.0767 873367.1 220
227.0732 280003 70
230.0966 223366.6 56
231.0609 255035.6 64
233.0763 2060707.4 520
234.0711 1867404.2 471
235.079 2693730 680
236.0881 183172.5 46
241.0896 210967.2 53
248.087 3703747.5 936
249.0953 333379.6 84
250.1032 193649 48
257.0763 250058 63
259.0796 568914.5 143
260.0867 525499.2 132
261.0949 988012 249
262.1023 313003.2 79
272.0869 456755.2 115
274.1032 403205.9 101
276.118 240236.2 60
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