ACCESSION: MSBNK-LCSB-LU035802
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 358
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9339
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9336
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Atorvastatin
CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O5
CH$EXACT_MASS: 558.2530
CH$SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O
CH$IUPAC: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
CH$LINK: CAS
134523-00-5
CH$LINK: CHEBI
39548
CH$LINK: KEGG
C06834
CH$LINK: PUBCHEM
CID:60823
CH$LINK: INCHIKEY
XUKUURHRXDUEBC-KAYWLYCHSA-N
CH$LINK: CHEMSPIDER
54810
AC$INSTRUMENT: Q Exactive 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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.830 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7811464.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0006-0063900000-fe85f553a9799d59872c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.34
83.0491 C5H7O+ 2 83.0491 -0.3
89.0231 C3H5O3+ 2 89.0233 -2.05
92.0493 C6H6N+ 3 92.0495 -2.36
99.0805 C6H11O+ 2 99.0804 0.3
101.0598 C5H9O2+ 2 101.0597 1.13
107.0491 C7H7O+ 2 107.0491 -0.66
120.0444 C7H6NO+ 3 120.0444 0.18
125.0596 C7H9O2+ 2 125.0597 -1.09
237.0949 C16H12FN+ 2 237.0948 0.23
238.1027 C16H13FN+ 2 238.1027 0.25
248.0878 C17H11FN+ 2 248.087 3.1
249.0947 C17H12FN+ 3 249.0948 -0.45
250.1026 C17H13FN+ 2 250.1027 -0.12
251.1109 C17H14FN+ 2 251.1105 1.48
252.1181 C17H15FN+ 3 252.1183 -0.74
262.1027 C18H13FN+ 3 262.1027 0.29
264.0816 C17H11FNO+ 4 264.0819 -1.02
264.1177 C18H15FN+ 3 264.1183 -2.21
276.0827 C18H11FNO+ 4 276.0819 2.65
276.1183 C19H15FN+ 3 276.1183 -0.14
277.1256 C19H16FN+ 3 277.1261 -2.05
278.1339 C19H17FN+ 3 278.134 -0.22
279.1415 C19H18FN+ 3 279.1418 -1.02
280.1496 C19H19FN+ 3 280.1496 -0.07
290.1336 C20H17FN+ 3 290.134 -1.18
292.1496 C20H19FN+ 3 292.1496 -0.09
294.0929 C18H13FNO2+ 4 294.0925 1.45
294.1652 C20H21FN+ 3 294.1653 -0.27
300.1186 C21H15FN+ 4 300.1183 1.04
302.098 C20H13FNO+ 5 302.0976 1.29
302.1341 C21H17FN+ 3 302.134 0.56
304.1498 C21H19FN+ 4 304.1496 0.78
306.1288 C20H17FNO+ 4 306.1289 -0.36
316.1501 C22H19FN+ 4 316.1496 1.5
318.1313 C21H17FNO+ 3 318.1289 7.58
318.1651 C22H21FN+ 3 318.1653 -0.4
320.1097 C20H15FNO2+ 3 320.1081 4.83
320.1444 C21H19FNO+ 4 320.1445 -0.35
334.1958 C23H25FN+ 3 334.1966 -2.28
336.1404 C21H19FNO2+ 4 336.1394 2.99
336.1758 C22H23FNO+ 5 336.1758 -0.13
344.1446 C23H19FNO+ 5 344.1445 0.24
344.1813 C24H23FN+ 4 344.1809 1.1
346.1235 C22H17FNO2+ 4 346.1238 -0.86
358.1968 C25H25FN+ 4 358.1966 0.69
360.1402 C23H19FNO2+ 4 360.1394 2.2
362.1551 C23H21FNO2+ 4 362.1551 -0.07
369.1406 C24H18FN2O+ 5 369.1398 2.34
376.1702 C24H23FNO2+ 4 376.1707 -1.48
380.1659 C23H23FNO3+ 4 380.1656 0.59
388.1348 C24H19FNO3+ 4 388.1343 1.27
402.1862 C26H25FNO2+ 4 402.1864 -0.52
404.2021 C26H27FNO2+ 4 404.202 0.18
406.145 C24H21FNO4+ 4 406.1449 0.23
406.181 C25H25FNO3+ 4 406.1813 -0.84
413.2026 C27H26FN2O+ 5 413.2024 0.48
422.2128 C26H29FNO3+ 4 422.2126 0.38
430.1816 C27H25FNO3+ 4 430.1813 0.63
440.2234 C26H31FNO4+ 4 440.2232 0.56
448.1916 C27H27FNO4+ 4 448.1919 -0.63
466.2028 C27H29FNO5+ 4 466.2024 0.75
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
79.0541 19106.4 5
83.0491 15122.9 4
89.0231 12898.9 3
92.0493 6972.7 1
99.0805 7963.5 2
101.0598 13420.9 3
107.0491 7591.3 2
120.0444 51093.1 14
125.0596 11040.5 3
237.0949 6062.5 1
238.1027 49974.9 14
248.0878 6515.3 1
249.0947 23132.1 6
250.1026 854711 241
251.1109 9187.5 2
252.1181 41153.7 11
262.1027 27331.5 7
264.0816 4778.3 1
264.1177 5617.3 1
276.0827 32146.5 9
276.1183 367636.5 103
277.1256 15424 4
278.1339 6884.8 1
279.1415 48940.7 13
280.1496 104997.1 29
290.1336 15281.1 4
292.1496 1609272 454
294.0929 23883 6
294.1652 251359.8 70
300.1186 4521.9 1
302.098 19202.4 5
302.1341 40514.7 11
304.1498 13302.6 3
306.1288 29622.9 8
316.1501 11721.8 3
318.1313 36764.1 10
318.1651 173904.7 49
320.1097 6408.7 1
320.1444 72726.3 20
334.1958 13468.3 3
336.1404 27612 7
336.1758 54065.2 15
344.1446 45246.2 12
344.1813 15313.3 4
346.1235 3680.8 1
358.1968 5055 1
360.1402 28194.8 7
362.1551 370094.1 104
369.1406 17749.2 5
376.1702 4500.9 1
380.1659 910304.1 257
388.1348 26900.4 7
402.1862 51620.3 14
404.2021 216184.6 61
406.145 32474.9 9
406.181 12886.2 3
413.2026 11428.2 3
422.2128 793464.2 224
430.1816 53251.6 15
440.2234 3537057.2 999
448.1916 40220.5 11
466.2028 456840.4 129
//
