ACCESSION: MSBNK-LCSB-LU035803
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 45; 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 9365
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9364
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 8265818.625
MS$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$SPLASH: splash10-0udi-0091000000-98aff1af8fe6655d7467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.18
55.0543 C4H7+ 1 55.0542 0.67
57.0335 C3H5O+ 1 57.0335 0.09
59.0492 C3H7O+ 1 59.0491 1.04
65.0387 C5H5+ 1 65.0386 1.93
69.0698 C5H9+ 1 69.0699 -0.84
71.0127 C3H3O2+ 1 71.0128 -0.11
71.0491 C4H7O+ 1 71.0491 -0.87
79.0542 C6H7+ 2 79.0542 0.01
81.0335 C5H5O+ 2 81.0335 0.04
81.0699 C6H9+ 2 81.0699 0.41
83.0491 C5H7O+ 2 83.0491 -0.02
89.0234 C3H5O3+ 2 89.0233 0.35
91.0543 C7H7+ 2 91.0542 1.34
92.0495 C6H6N+ 2 92.0495 0.54
94.0649 C6H8N+ 3 94.0651 -2.02
95.0492 C6H7O+ 2 95.0491 0.58
97.0285 C5H5O2+ 2 97.0284 0.56
97.0648 C6H9O+ 2 97.0648 0.39
99.0806 C6H11O+ 2 99.0804 1.14
101.0598 C5H9O2+ 2 101.0597 0.52
104.0495 C7H6N+ 2 104.0495 0.32
105.0447 C6H5N2+ 3 105.0447 -0.13
106.0652 C7H8N+ 3 106.0651 0.25
107.0491 C7H7O+ 2 107.0491 -0.23
109.0448 C7H6F+ 1 109.0448 -0.24
113.0597 C6H9O2+ 2 113.0597 -0.06
115.0542 C9H7+ 2 115.0542 -0.16
117.0573 C8H7N+ 3 117.0573 -0.39
120.0444 C7H6NO+ 3 120.0444 0.11
122.0402 C7H5FN+ 1 122.0401 1.28
125.0597 C7H9O2+ 2 125.0597 -0.18
129.0698 C10H9+ 2 129.0699 -0.4
132.0445 C8H6NO+ 3 132.0444 1.16
133.0447 C9H6F+ 1 133.0448 -0.71
135.0478 C8H6FN+ 1 135.0479 -0.29
143.0706 C4H12FO4+ 2 143.0714 -5.43
143.0857 C11H11+ 2 143.0855 1.51
185.0763 C13H10F+ 1 185.0761 1.02
200.0865 C13H11FN+ 2 200.087 -2.29
203.0858 C16H11+ 2 203.0855 1.22
209.0759 C15H10F+ 1 209.0761 -0.82
223.0911 C16H12F+ 1 223.0918 -2.77
230.0965 C17H12N+ 4 230.0964 0.31
233.0762 C17H10F+ 1 233.0761 0.45
234.0834 C17H11F+ 1 234.0839 -2.13
235.0794 C16H10FN+ 2 235.0792 0.77
236.0871 C16H11FN+ 2 236.087 0.27
237.0951 C16H12FN+ 2 237.0948 1
238.1028 C16H13FN+ 2 238.1027 0.44
248.0872 C17H11FN+ 2 248.087 0.64
249.095 C17H12FN+ 2 249.0948 0.72
250.1027 C17H13FN+ 2 250.1027 0.19
251.1103 C17H14FN+ 3 251.1105 -0.52
252.1182 C17H15FN+ 3 252.1183 -0.38
259.0919 C19H12F+ 1 259.0918 0.52
260.0862 C18H11FN+ 3 260.087 -2.91
261.095 C18H12FN+ 2 261.0948 0.57
261.1085 C19H14F+ 2 261.1074 4.18
262.1028 C18H13FN+ 2 262.1027 0.53
263.1098 C18H14FN+ 3 263.1105 -2.41
264.0823 C17H11FNO+ 3 264.0819 1.4
264.1183 C18H15FN+ 3 264.1183 -0.02
274.1023 C19H13FN+ 3 274.1027 -1.4
275.1103 C19H14FN+ 3 275.1105 -0.66
276.0828 C18H11FNO+ 4 276.0819 3.21
276.1183 C19H15FN+ 3 276.1183 0.08
277.126 C19H16FN+ 3 277.1261 -0.51
278.0976 C18H13FNO+ 4 278.0976 0.25
278.134 C19H17FN+ 3 278.134 0.11
279.1419 C19H18FN+ 3 279.1418 0.4
280.1497 C19H19FN+ 3 280.1496 0.47
287.1111 C20H14FN+ 3 287.1105 2.11
288.1187 C20H15FN+ 3 288.1183 1.22
289.1265 C20H16FN+ 4 289.1261 1.39
290.1342 C20H17FN+ 3 290.134 0.71
291.142 C20H18FN+ 3 291.1418 0.68
292.1497 C20H19FN+ 3 292.1496 0.32
294.0929 C18H13FNO2+ 4 294.0925 1.45
294.1653 C20H21FN+ 3 294.1653 0.25
300.1184 C21H15FN+ 3 300.1183 0.33
301.1263 C21H16FN+ 3 301.1261 0.7
302.0981 C20H13FNO+ 5 302.0976 1.59
302.1341 C21H17FN+ 3 302.134 0.35
303.1061 C20H14FNO+ 4 303.1054 2.46
303.1422 C21H18FN+ 4 303.1418 1.22
304.15 C21H19FN+ 4 304.1496 1.18
306.1289 C20H17FNO+ 4 306.1289 0.24
314.1337 C22H17FN+ 3 314.134 -0.66
316.1136 C21H15FNO+ 5 316.1132 1.23
316.1496 C22H19FN+ 3 316.1496 -0.15
317.1573 C22H20FN+ 3 317.1574 -0.56
318.1302 C21H17FNO+ 4 318.1289 4.32
318.1652 C22H21FN+ 3 318.1653 -0.31
320.112 C20H15FNO2+ 3 320.1081 12.07
320.1447 C21H19FNO+ 5 320.1445 0.42
328.1153 C22H15FNO+ 4 328.1132 6.46
334.1242 C21H17FNO2+ 4 334.1238 1.15
336.1759 C22H23FNO+ 5 336.1758 0.15
344.1448 C23H19FNO+ 5 344.1445 0.77
344.1814 C24H23FN+ 4 344.1809 1.45
360.1398 C23H19FNO2+ 4 360.1394 1.01
362.1552 C23H21FNO2+ 4 362.1551 0.27
369.1403 C24H18FN2O+ 5 369.1398 1.51
380.1661 C23H23FNO3+ 4 380.1656 1.08
388.1346 C24H19FNO3+ 4 388.1343 0.56
402.1875 C26H25FNO2+ 4 402.1864 2.67
404.2022 C26H27FNO2+ 4 404.202 0.4
406.1816 C25H25FNO3+ 4 406.1813 0.74
422.2135 C26H29FNO3+ 4 422.2126 2.12
430.1809 C27H25FNO3+ 4 430.1813 -0.93
440.2237 C26H31FNO4+ 4 440.2232 1.19
466.2028 C27H29FNO5+ 4 466.2024 0.89
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
53.0386 8902.6 2
55.0543 31783.4 7
57.0335 12695.5 2
59.0492 5032.2 1
65.0387 5659.5 1
69.0698 9249.9 2
71.0127 34288.9 7
71.0491 14627.8 3
79.0542 128980.7 30
81.0335 5531.2 1
81.0699 12270.4 2
83.0491 103431.2 24
89.0234 44183.4 10
91.0543 11348.3 2
92.0495 86359.8 20
94.0649 5167 1
95.0492 29149.8 6
97.0285 13357 3
97.0648 20873.8 4
99.0806 24336.7 5
101.0598 73771.9 17
104.0495 5816.8 1
105.0447 10080.4 2
106.0652 5331.9 1
107.0491 14005.8 3
109.0448 15513.1 3
113.0597 10103.2 2
115.0542 16653 3
117.0573 7371.8 1
120.0444 133352.4 31
122.0402 8612.2 2
125.0597 25164.3 5
129.0698 19819.7 4
132.0445 14713.7 3
133.0447 17451.5 4
135.0478 5202.3 1
143.0706 4975.8 1
143.0857 4441.8 1
185.0763 8659.5 2
200.0865 4319.3 1
203.0858 9157.9 2
209.0759 38870.2 9
223.0911 20348.9 4
230.0965 25756.2 6
233.0762 59735.8 13
234.0834 6655.1 1
235.0794 26545.6 6
236.0871 13588.8 3
237.0951 53401.4 12
238.1028 353998.3 82
248.0872 103419.2 24
249.095 340743.7 79
250.1027 4282354 999
251.1103 33450.8 7
252.1182 126589.3 29
259.0919 5438.8 1
260.0862 4489.4 1
261.095 29282.1 6
261.1085 5272.4 1
262.1028 232138.5 54
263.1098 14319.9 3
264.0823 58402.9 13
264.1183 84537.9 19
274.1023 32394.4 7
275.1103 22103.4 5
276.0828 186011 43
276.1183 1695901.1 395
277.126 76258.5 17
278.0976 22009.3 5
278.134 40709.7 9
279.1419 42396.7 9
280.1497 63887.8 14
287.1111 6124.2 1
288.1187 39721.9 9
289.1265 26199.4 6
290.1342 92392.2 21
291.142 8576.6 2
292.1497 727239.8 169
294.0929 12285.5 2
294.1653 84718.6 19
300.1184 33187.5 7
301.1263 10352.6 2
302.0981 79514.1 18
302.1341 245398.9 57
303.1061 5714 1
303.1422 29218.9 6
304.15 15360.9 3
306.1289 145520.8 33
314.1337 4775.7 1
316.1136 10833.6 2
316.1496 83546.4 19
317.1573 7778 1
318.1302 68108.8 15
318.1652 186743.3 43
320.112 22916.6 5
320.1447 187736.2 43
328.1153 6666.6 1
334.1242 33056.7 7
336.1759 61045.9 14
344.1448 85226.9 19
344.1814 11096.2 2
360.1398 12734.4 2
362.1552 329225.8 76
369.1403 8750 2
380.1661 182520.7 42
388.1346 8732.2 2
402.1875 5706.5 1
404.2022 21119.6 4
406.1816 55920 13
422.2135 19932.8 4
430.1809 6802.5 1
440.2237 36142.7 8
466.2028 80832 18
//
