ACCESSION: MSBNK-Eawag-EQ01156303
RECORD_TITLE: ortho-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0udi-0091000000-785ecf0a2e03c2235d66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0126 C3H3O2+ 1 71.0128 -2.05
79.0541 C6H7+ 1 79.0542 -1.47
80.0492 C5H6N+ 1 80.0495 -2.98
83.0492 C5H7O+ 1 83.0491 0.71
89.0234 C3H5O3+ 1 89.0233 1.23
101.0596 C5H9O2+ 1 101.0597 -1.42
108.0444 C6H6NO+ 1 108.0444 -0.07
136.0393 C7H6NO2+ 1 136.0393 0.2
209.0762 C15H10F+ 2 209.0761 0.53
237.0946 C16H12FN+ 1 237.0948 -0.99
238.1026 C16H13FN+ 1 238.1027 -0.08
248.0866 C17H11FN+ 1 248.087 -1.57
249.095 C17H12FN+ 1 249.0948 0.6
250.1027 C17H13FN+ 1 250.1027 0.24
252.1185 C17H15FN+ 1 252.1183 0.69
262.1032 C18H13FN+ 1 262.1027 2
264.0814 C17H11FNO+ 2 264.0819 -1.89
264.1185 C18H15FN+ 1 264.1183 0.85
275.1117 C19H14FN+ 1 275.1105 4.55
276.0818 C18H11FNO+ 2 276.0819 -0.34
276.1179 C19H15FN+ 1 276.1183 -1.36
277.1265 C19H16FN+ 1 277.1261 1.35
278.0987 C18H13FNO+ 1 278.0976 4.19
278.1334 C19H17FN+ 1 278.134 -2.1
279.1416 C19H18FN+ 1 279.1418 -0.49
288.118 C20H15FN+ 1 288.1183 -1.06
290.1349 C20H17FN+ 1 290.134 3.18
292.1497 C20H19FN+ 1 292.1496 0.16
294.1653 C20H21FN+ 1 294.1653 0.29
302.096 C23H12N+ 2 302.0964 -1.57
302.1346 C21H17FN+ 1 302.134 2.29
306.1286 C20H17FNO+ 2 306.1289 -0.85
316.1497 C22H19FN+ 1 316.1496 0.43
318.1659 C22H21FN+ 1 318.1653 2.09
320.1451 C21H19FNO+ 1 320.1445 1.84
362.1542 C26H20NO+ 3 362.1539 0.7
370.1248 C24H17FNO2+ 1 370.1238 2.8
379.1594 C26H20FN2+ 2 379.1605 -3.03
398.1763 C23H25FNO4+ 3 398.1762 0.1
422.212 C26H29FNO3+ 2 422.2126 -1.33
440.2235 C26H31FNO4+ 3 440.2232 0.69
448.1903 C30H26NO3+ 2 448.1907 -0.87
466.2029 C27H29FNO5+ 4 466.2024 1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
71.0126 142738 6
79.0541 499443.2 23
80.0492 259604 12
83.0492 337900.2 15
89.0234 202864.8 9
101.0596 320030.3 14
108.0444 1282132 59
136.0393 1023429.8 47
209.0762 148966.1 6
237.0946 150031.8 7
238.1026 1749016.5 81
248.0866 290313.2 13
249.095 1399045.1 65
250.1027 21368294 999
252.1185 719772.4 33
262.1032 1180173.8 55
264.0814 230617.6 10
264.1185 355165.9 16
275.1117 131671.6 6
276.0818 1218556 56
276.1179 8539448 399
277.1265 445153.8 20
278.0987 173325.2 8
278.1334 190343.7 8
279.1416 199693.5 9
288.118 137726.7 6
290.1349 595801.8 27
292.1497 7803974 364
294.1653 902815.3 42
302.096 584720.4 27
302.1346 1161853.5 54
306.1286 1160810.2 54
316.1497 526324.6 24
318.1659 1472415.6 68
320.1451 1364487.4 63
362.1542 3322101.2 155
370.1248 245893.4 11
379.1594 393138.9 18
398.1763 308530.2 14
422.212 912879.2 42
440.2235 1502390.9 70
448.1903 157397.9 7
466.2029 2392177.2 111
//
