ACCESSION: MSBNK-Eawag-EQ01156304
RECORD_TITLE: ortho-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 11563
CH$NAME: ortho-Hydroxyatorvastatin
CH$NAME: Orthohydroxyatorvastatin
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O6
CH$EXACT_MASS: 574.2479151
CH$SMILES: CC(C1=C(C(NC2=CC=CC=C2O)=O)C(C3=CC=CC=C3)=C(C4=CC=C(F)C=C4)N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C
CH$IUPAC: InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1
CH$LINK: PUBCHEM
CID:9808225
CH$LINK: INCHIKEY
CZBPKFICAYVHHM-JWQCQUIFSA-N
CH$LINK: CHEMSPIDER
7983984
AC$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 9.950 min
MS$FOCUSED_ION: BASE_PEAK 575.2551
MS$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$SPLASH: splash10-0udi-0090000000-b4bae7cec2d55468e859
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0127 C3H3O2+ 1 71.0128 -0.87
71.049 C4H7O+ 1 71.0491 -1.31
79.0542 C6H7+ 1 79.0542 -0.6
80.0495 C5H6N+ 1 80.0495 0.26
83.0491 C5H7O+ 1 83.0491 -0.57
89.023 C3H5O3+ 1 89.0233 -3.49
91.0542 C7H7+ 1 91.0542 -0.72
101.0595 C5H9O2+ 1 101.0597 -2.25
104.0497 C7H6N+ 1 104.0495 1.75
108.0444 C6H6NO+ 1 108.0444 0.21
109.0446 C7H6F+ 1 109.0448 -1.91
115.0544 C9H7+ 1 115.0542 1.59
117.0574 C8H7N+ 1 117.0573 0.58
122.0402 C7H5FN+ 1 122.0401 1.35
129.0698 C10H9+ 1 129.0699 -0.68
133.0448 C9H6F+ 1 133.0448 0.04
154.0649 C11H8N+ 1 154.0651 -1.49
203.0855 C16H11+ 1 203.0855 -0.05
221.0761 C16H10F+ 2 221.0761 -0.07
223.0918 C16H12F+ 2 223.0918 0.29
230.0959 C17H12N+ 2 230.0964 -2.32
233.0763 C17H10F+ 2 233.0761 0.77
235.079 C16H10FN+ 1 235.0792 -0.96
236.0873 C16H11FN+ 1 236.087 1.32
238.1028 C16H13FN+ 1 238.1027 0.5
248.0869 C17H11FN+ 1 248.087 -0.28
249.095 C17H12FN+ 1 249.0948 0.84
250.1028 C17H13FN+ 1 250.1027 0.48
251.1081 C14H16FO3+ 1 251.1078 1.26
252.1182 C17H15FN+ 1 252.1183 -0.53
259.0911 C19H12F+ 1 259.0918 -2.68
262.1027 C18H13FN+ 1 262.1027 0.02
264.0821 C17H11FNO+ 2 264.0819 0.65
264.1186 C18H15FN+ 1 264.1183 1.08
274.1031 C19H13FN+ 1 274.1027 1.49
275.1114 C19H14FN+ 1 275.1105 3.33
276.0819 C18H11FNO+ 2 276.0819 -0.23
276.118 C19H15FN+ 1 276.1183 -1.14
277.1258 C19H16FN+ 1 277.1261 -1.29
278.1343 C19H17FN+ 1 278.134 1.41
288.1185 C20H15FN+ 1 288.1183 0.64
289.1257 C20H16FN+ 1 289.1261 -1.62
290.1331 C20H17FN+ 1 290.134 -2.81
292.1499 C20H19FN+ 1 292.1496 0.99
300.1175 C21H15FN+ 1 300.1183 -2.7
302.0962 C23H12N+ 3 302.0964 -0.66
302.1343 C21H17FN+ 1 302.134 0.98
306.1292 C20H17FNO+ 2 306.1289 1.05
316.1504 C22H19FN+ 1 316.1496 2.56
318.1277 C24H16N+ 3 318.1277 -0.05
344.1454 C23H19FNO+ 1 344.1445 2.55
362.1548 C23H21FNO2+ 2 362.1551 -0.69
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
71.0127 328975 14
71.049 228479.7 10
79.0542 813269.1 36
80.0495 1208892.2 53
83.0491 741788.9 32
89.023 143783.8 6
91.0542 119181.6 5
101.0595 447328.6 19
104.0497 153014.6 6
108.0444 2067589.9 91
109.0446 224173 9
115.0544 266603 11
117.0574 136483.1 6
122.0402 227574.9 10
129.0698 240107.2 10
133.0448 338161.4 15
154.0649 160119.7 7
203.0855 344982.5 15
221.0761 196891.5 8
223.0918 297681.9 13
230.0959 469527.2 20
233.0763 1257312.2 55
235.079 651950.9 28
236.0873 87685.7 3
238.1028 2057466.8 91
248.0869 1694814 75
249.095 2975586.2 132
250.1028 22505004 999
251.1081 222930.4 9
252.1182 665055.8 29
259.0911 143872.6 6
262.1027 1526767 67
264.0821 919566.9 40
264.1186 830110.1 36
274.1031 423849.6 18
275.1114 372293.8 16
276.0819 1048247.4 46
276.118 8249263.5 366
277.1258 663039.3 29
278.1343 269657.3 11
288.1185 483461.7 21
289.1257 277920.2 12
290.1331 626817.8 27
292.1499 1159466.1 51
300.1175 260405.2 11
302.0962 305068.1 13
302.1343 1274167.4 56
306.1292 944777.4 41
316.1504 296763.6 13
318.1277 184600.8 8
344.1454 159335 7
362.1548 1444138.1 64
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