ACCESSION: MSBNK-Eawag-EQ01156206
RECORD_TITLE: para-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0k9b-1490000000-79e4ba93982e36da9a5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.45
69.0335 C4H5O+ 1 69.0335 0.85
71.0128 C3H3O2+ 1 71.0128 0.63
71.0492 C4H7O+ 1 71.0491 0.19
77.0387 C6H5+ 1 77.0386 1.75
79.0544 C6H7+ 1 79.0542 2.49
80.0495 C5H6N+ 1 80.0495 0.83
81.0334 C5H5O+ 1 81.0335 -0.58
83.0492 C5H7O+ 1 83.0491 0.71
91.0544 C7H7+ 1 91.0542 1.71
95.0493 C6H7O+ 1 95.0491 1.56
103.0545 C8H7+ 1 103.0542 2.98
104.0494 C7H6N+ 1 104.0495 -0.59
105.0447 C6H5N2+ 1 105.0447 -0.11
108.0443 C6H6NO+ 1 108.0444 -0.71
109.0447 C7H6F+ 1 109.0448 -0.65
115.0542 C9H7+ 1 115.0542 0.06
116.0498 C8H6N+ 1 116.0495 2.8
117.0571 C8H7N+ 1 117.0573 -1.31
121.0451 C8H6F+ 1 121.0448 2.45
122.04 C7H5FN+ 1 122.0401 -0.65
127.0544 C10H7+ 1 127.0542 1.43
128.0494 C9H6N+ 1 128.0495 -0.44
128.0623 C10H8+ 1 128.0621 2.04
129.0697 C10H9+ 1 129.0699 -1.74
130.0655 C9H8N+ 1 130.0651 2.65
133.0447 C9H6F+ 1 133.0448 -0.76
135.0479 C8H6FN+ 1 135.0479 0.33
141.0697 C11H9+ 1 141.0699 -1.18
145.0454 C10H6F+ 2 145.0448 3.79
145.0649 C10H9O+ 1 145.0648 1.07
147.0606 C10H8F+ 2 147.0605 1.17
152.0495 C11H6N+ 1 152.0495 -0.13
153.0704 C12H9+ 2 153.0699 3.15
154.0648 C11H8N+ 1 154.0651 -2.38
155.0597 C10H7N2+ 1 155.0604 -4.3
165.0704 C13H9+ 2 165.0699 3.28
172.0558 C11H7FN+ 1 172.0557 0.46
172.0742 C5H13FO5+ 1 172.0742 0.36
173.0511 C10H6FN2+ 1 173.051 1.01
180.0809 C13H10N+ 1 180.0808 0.83
183.0606 C13H8F+ 2 183.0605 0.78
185.0633 C12H8FN+ 1 185.0635 -1.25
189.0696 C15H9+ 1 189.0699 -1.63
196.0684 C14H9F+ 2 196.0683 0.71
198.072 C13H9FN+ 1 198.0714 3.35
202.0777 C16H10+ 1 202.0777 0.17
203.0859 C16H11+ 2 203.0855 1.6
207.061 C15H8F+ 2 207.0605 2.44
209.0763 C15H10F+ 2 209.0761 0.82
217.0888 C16H11N+ 2 217.0886 0.87
218.0978 C13H13FNO+ 1 218.0976 0.88
220.0684 C16H9F+ 2 220.0683 0.69
221.0771 C16H10F+ 2 221.0761 4.63
230.0965 C17H12N+ 2 230.0964 0.46
233.0763 C17H10F+ 2 233.0761 1.03
235.0789 C16H10FN+ 1 235.0792 -1.28
236.0869 C16H11FN+ 1 236.087 -0.42
237.0944 C16H12FN+ 1 237.0948 -1.76
238.1023 C16H13FN+ 1 238.1027 -1.3
248.0871 C17H11FN+ 1 248.087 0.22
249.095 C17H12FN+ 1 249.0948 0.72
250.1026 C17H13FN+ 1 250.1027 -0.07
260.0858 C18H11FN+ 1 260.087 -4.58
261.0951 C18H12FN+ 1 261.0948 1
262.1024 C18H13FN+ 1 262.1027 -0.8
263.1096 C18H14FN+ 1 263.1105 -3.51
264.0822 C17H11FNO+ 1 264.0819 1.23
264.1187 C18H15FN+ 1 264.1183 1.31
274.1025 C19H13FN+ 1 274.1027 -0.51
275.1114 C19H14FN+ 1 275.1105 3.33
276.0819 C18H11FNO+ 2 276.0819 -0.01
276.1178 C19H15FN+ 1 276.1183 -1.7
286.1027 C20H13FN+ 1 286.1027 0.3
287.1105 C20H14FN+ 1 287.1105 0.04
290.135 C20H17FN+ 1 290.134 3.5
300.1197 C21H15FN+ 1 300.1183 4.52
302.1349 C21H17FN+ 1 302.134 3
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
67.0541 93248.9 14
69.0335 272851.3 42
71.0128 210489.9 32
71.0492 266396.2 41
77.0387 481708.8 74
79.0544 690778.7 107
80.0495 224883 34
81.0334 1465521 227
83.0492 653991.3 101
91.0544 387943.6 60
95.0493 166537.3 25
103.0545 315977 49
104.0494 920443.7 142
105.0447 181584.7 28
108.0443 5539346 859
109.0447 659285.3 102
115.0542 1309374.4 203
116.0498 124206.2 19
117.0571 649695.1 100
121.0451 220783.6 34
122.04 994408.9 154
127.0544 1003856.8 155
128.0494 310492.4 48
128.0623 667803.1 103
129.0697 576296 89
130.0655 297723 46
133.0447 1261787.4 195
135.0479 308296.6 47
141.0697 228568.6 35
145.0454 266466.2 41
145.0649 335968.7 52
147.0606 174834.8 27
152.0495 139838.7 21
153.0704 331597.6 51
154.0648 1387703.5 215
155.0597 798113.3 123
165.0704 243670.5 37
172.0558 1232124.9 191
172.0742 108548.2 16
173.0511 386809.9 60
180.0809 396140.9 61
183.0606 384987.6 59
185.0633 171137.8 26
189.0696 252041.4 39
196.0684 397657.9 61
198.072 258654.7 40
202.0777 1668425.2 258
203.0859 1133779.2 175
207.061 223453.9 34
209.0763 1365750.8 211
217.0888 342838.8 53
218.0978 194746.8 30
220.0684 875720.7 135
221.0771 756891.2 117
230.0965 1022186.6 158
233.0763 3046566.5 472
235.0789 4544456.5 705
236.0869 733910.8 113
237.0944 559336.2 86
238.1023 401456.3 62
248.0871 6437218.5 999
249.095 2395335.8 371
250.1026 5594462 868
260.0858 577021.7 89
261.0951 1713830.9 265
262.1024 1681418.6 260
263.1096 238609.5 37
264.0822 246453.3 38
264.1187 493929 76
274.1025 1127493.6 174
275.1114 394300.8 61
276.0819 389261.6 60
276.1178 2847122.5 441
286.1027 291945.3 45
287.1105 235491.2 36
290.135 159904 24
300.1197 230275.4 35
302.1349 265885.1 41
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