ACCESSION: MSBNK-Eawag-EQ01156205
RECORD_TITLE: para-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0udj-0290000000-63c2cfc37942a3a57d75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 0.63
71.0127 C3H3O2+ 1 71.0128 -0.55
71.0489 C4H7O+ 1 71.0491 -3.14
77.0386 C6H5+ 1 77.0386 -0.33
79.0542 C6H7+ 1 79.0542 -0.5
81.0337 C5H5O+ 1 81.0335 2.34
83.0491 C5H7O+ 1 83.0491 -0.85
91.0543 C7H7+ 1 91.0542 0.45
97.0283 C5H5O2+ 1 97.0284 -1.1
101.0595 C5H9O2+ 1 101.0597 -1.57
103.0542 C8H7+ 1 103.0542 -0.13
104.0492 C7H6N+ 1 104.0495 -2.57
108.0443 C6H6NO+ 1 108.0444 -0.71
109.0446 C7H6F+ 1 109.0448 -1.84
115.0541 C9H7+ 1 115.0542 -1.33
117.057 C8H7N+ 1 117.0573 -2.74
122.0402 C7H5FN+ 1 122.0401 0.97
127.0541 C10H7+ 1 127.0542 -1.15
128.0621 C10H8+ 1 128.0621 0.49
129.0702 C10H9+ 1 129.0699 2.51
133.0448 C9H6F+ 1 133.0448 -0.3
135.0479 C8H6FN+ 1 135.0479 0.33
145.065 C10H9O+ 1 145.0648 1.18
147.0606 C10H8F+ 2 147.0605 0.76
148.056 C9H7FN+ 1 148.0557 2.33
153.0699 C12H9+ 1 153.0699 -0.04
154.0649 C11H8N+ 1 154.0651 -1.19
155.0604 C10H7N2+ 1 155.0604 0.23
167.0731 C12H9N+ 1 167.073 0.73
172.0556 C11H7FN+ 1 172.0557 -0.87
180.0805 C13H10N+ 1 180.0808 -1.72
198.071 C13H9FN+ 1 198.0714 -2.04
202.0781 C16H10+ 2 202.0777 1.98
203.0857 C16H11+ 2 203.0855 1.07
209.0764 C15H10F+ 2 209.0761 1.26
217.0884 C16H11N+ 1 217.0886 -0.74
218.0969 C13H13FNO+ 2 218.0976 -2.9
221.0761 C16H10F+ 2 221.0761 -0.07
230.0959 C17H12N+ 2 230.0964 -2.45
233.0762 C17H10F+ 2 233.0761 0.44
235.0791 C16H10FN+ 1 235.0792 -0.18
236.0869 C16H11FN+ 1 236.087 -0.23
238.1032 C16H13FN+ 1 238.1027 2.29
248.087 C17H11FN+ 1 248.087 -0.09
249.095 C17H12FN+ 1 249.0948 0.78
250.1027 C17H13FN+ 1 250.1027 0.06
251.1075 C14H16FO3+ 2 251.1078 -1.05
252.1189 C17H15FN+ 1 252.1183 2.56
260.0877 C18H11FN+ 1 260.087 2.81
261.0944 C18H12FN+ 1 261.0948 -1.81
262.1027 C18H13FN+ 1 262.1027 0.25
263.1099 C18H14FN+ 1 263.1105 -2.23
264.0821 C17H11FNO+ 2 264.0819 0.65
264.1186 C18H15FN+ 1 264.1183 1.08
274.1023 C19H13FN+ 1 274.1027 -1.18
275.1103 C19H14FN+ 1 275.1105 -0.77
276.0819 C18H11FNO+ 2 276.0819 -0.23
276.1179 C19H15FN+ 1 276.1183 -1.36
277.1259 C19H16FN+ 1 277.1261 -0.96
286.1037 C20H13FN+ 1 286.1027 3.71
288.1172 C20H15FN+ 1 288.1183 -3.81
290.0977 C19H13FNO+ 2 290.0976 0.58
290.1339 C20H17FN+ 1 290.134 -0.08
292.1507 C20H19FN+ 1 292.1496 3.61
300.1175 C21H15FN+ 1 300.1183 -2.8
302.0973 C23H12N+ 2 302.0964 2.77
302.1342 C21H17FN+ 1 302.134 0.88
362.1548 C26H20NO+ 2 362.1539 2.38
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
69.0335 166517.1 10
71.0127 320662 20
71.0489 256659.4 16
77.0386 139281.4 9
79.0542 850410.2 55
81.0337 582177.4 37
83.0491 669886.4 43
91.0543 312109.1 20
97.0283 154514.7 10
101.0595 190200.4 12
103.0542 149868.5 9
104.0492 785087.4 51
108.0443 5457818 356
109.0446 402445.5 26
115.0541 1003470 65
117.057 518361.1 33
122.0402 788551.9 51
127.0541 193580.7 12
128.0621 275924.7 18
129.0702 486025.2 31
133.0448 994862.9 64
135.0479 257890.8 16
145.065 102623.2 6
147.0606 311023.2 20
148.056 128337.6 8
153.0699 232437.1 15
154.0649 1084731.6 70
155.0604 291505 19
167.0731 159938.3 10
172.0556 530808.3 34
180.0805 273858.2 17
198.071 204523.8 13
202.0781 488842.9 31
203.0857 985265.4 64
209.0764 1312933.1 85
217.0884 135089.3 8
218.0969 306712.9 20
221.0761 429699.5 28
230.0959 1291403.1 84
233.0762 2886248 188
235.0791 3003528.8 196
236.0869 413745.7 27
238.1032 1596154.8 104
248.087 4624714.5 301
249.095 4031533.2 263
250.1027 15307811 999
251.1075 234848.8 15
252.1189 233015.1 15
260.0877 292162.5 19
261.0944 1295884.8 84
262.1027 1995278 130
263.1099 361672.4 23
264.0821 902144.3 58
264.1186 775829.1 50
274.1023 1059477.4 69
275.1103 657182.6 42
276.0819 796999 52
276.1179 6452851 421
277.1259 335783.6 21
286.1037 142576.6 9
288.1172 738602.4 48
290.0977 137064.6 8
290.1339 449193 29
292.1507 142087.2 9
300.1175 327910.5 21
302.0973 199338.5 13
302.1342 892375.9 58
362.1548 286795.5 18
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