ACCESSION: MSBNK-CASMI_2016-SM859301
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8593
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$EXACT_MASS: 558.25300
CH$SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
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$LINK: CHEMSPIDER
54810
CH$LINK: COMPTOX
DTXSID8029868
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.404 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 559.2603
MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603
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 2.3.1
PK$SPLASH: splash10-0f6x-0092420000-fb2c084ecdd5af8f6f7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.77
55.0544 C4H7+ 1 55.0542 3.33
57.0336 C3H5O+ 1 57.0335 2.16
59.0493 C3H7O+ 1 59.0491 2.44
65.0387 C5H5+ 1 65.0386 2.04
71.0129 C3H3O2+ 1 71.0128 1.96
71.0492 C4H7O+ 1 71.0491 1.41
77.0386 C6H5+ 1 77.0386 0.12
79.0542 C6H7+ 1 79.0542 -0.05
83.0491 C5H7O+ 1 83.0491 -0.12
85.0648 C5H9O+ 1 85.0648 -0.13
89.0233 C3H5O3+ 1 89.0233 -0.25
91.0543 C7H7+ 1 91.0542 0.67
92.0495 C6H6N+ 1 92.0495 -0.24
95.0491 C6H7O+ 1 95.0491 -0.93
97.0284 C5H5O2+ 1 97.0284 0.35
97.0647 C6H9O+ 1 97.0648 -1
99.0805 C6H11O+ 1 99.0804 0.56
101.0597 C5H9O2+ 1 101.0597 0.02
104.0494 C7H6N+ 1 104.0495 -0.59
105.07 C8H9+ 1 105.0699 0.85
107.049 C7H7O+ 1 107.0491 -1.15
109.0447 C7H6F+ 1 109.0448 -0.65
115.0543 C9H7+ 1 115.0542 0.47
117.0574 C8H7N+ 1 117.0573 0.63
120.0444 C7H6NO+ 1 120.0444 0.06
122.0399 C7H5FN+ 1 122.0401 -0.94
125.0598 C7H9O2+ 1 125.0597 0.57
128.062 C10H8+ 1 128.0621 -0.43
129.07 C10H9+ 1 129.0699 0.87
132.0443 C8H6NO+ 1 132.0444 -0.84
133.0447 C9H6F+ 1 133.0448 -0.89
135.0477 C8H6FN+ 1 135.0479 -1.56
147.0603 C10H8F+ 1 147.0605 -0.85
154.0651 C11H8N+ 1 154.0651 0.07
167.0727 C12H9N+ 1 167.073 -1.49
172.0555 C11H7FN+ 1 172.0557 -1.3
179.0857 C14H11+ 1 179.0855 1.13
180.0804 C13H10N+ 1 180.0808 -1.98
185.0765 C13H10F+ 1 185.0761 1.9
197.0961 C14H13O+ 1 197.0961 0.09
198.071 C13H9FN+ 1 198.0714 -1.58
203.0855 C16H11+ 1 203.0855 -0.36
209.0762 C15H10F+ 1 209.0761 0.4
215.0854 C17H11+ 1 215.0855 -0.64
218.0968 C16H12N+ 2 218.0964 1.76
221.0759 C16H10F+ 1 221.0761 -0.87
222.0845 C16H11F+ 1 222.0839 2.73
223.0917 C16H12F+ 1 223.0918 -0.4
223.101 C12H14FNO2+ 1 223.1003 3.12
230.0963 C17H12N+ 1 230.0964 -0.44
233.0761 C17H10F+ 1 233.0761 -0.15
234.084 C17H11F+ 1 234.0839 0.2
235.0791 C16H10FN+ 1 235.0792 -0.29
236.0871 C16H11FN+ 1 236.087 0.58
237.0947 C16H12FN+ 1 237.0948 -0.62
238.1026 C16H13FN+ 1 238.1027 -0.02
242.0969 C18H12N+ 2 242.0964 1.81
248.0871 C17H11FN+ 1 248.087 0.39
249.0948 C17H12FN+ 1 249.0948 -0.01
250.1027 C17H13FN+ 1 250.1027 0.01
251.11 C17H14FN+ 1 251.1105 -1.79
252.1184 C17H15FN+ 1 252.1183 0.48
256.0749 C12H13FO5+ 2 256.0742 2.93
259.0929 C19H12F+ 1 259.0918 4.48
261.0947 C18H12FN+ 1 261.0948 -0.41
262.1028 C18H13FN+ 1 262.1027 0.49
263.1105 C18H14FN+ 1 263.1105 0.22
264.0819 C17H11FNO+ 2 264.0819 0.1
264.1181 C18H15FN+ 1 264.1183 -0.63
264.1309 C19H17F+ 1 264.1309 -0.06
274.1024 C19H13FN+ 1 274.1027 -0.86
275.1105 C19H14FN+ 1 275.1105 0.11
275.1228 C20H16F+ 1 275.1231 -0.9
276.0829 C18H11FNO+ 1 276.0819 3.53
276.1184 C19H15FN+ 1 276.1183 0.29
277.0885 C21H11N+ 2 277.0886 -0.54
277.1263 C19H16FN+ 1 277.1261 0.59
278.0972 C18H13FNO+ 2 278.0976 -1.28
278.1341 C19H17FN+ 1 278.134 0.44
279.1418 C19H18FN+ 1 279.1418 0.19
280.1497 C19H19FN+ 1 280.1496 0.26
287.1095 C20H14FN+ 1 287.1105 -3.4
288.1184 C20H15FN+ 1 288.1183 0.39
289.1258 C20H16FN+ 1 289.1261 -1.12
290.1342 C20H17FN+ 1 290.134 0.84
291.1423 C20H18FN+ 1 291.1418 1.96
292.1496 C20H19FN+ 1 292.1496 0.04
294.0926 C18H13FNO2+ 2 294.0925 0.34
294.1288 C19H17FNO+ 2 294.1289 -0.31
294.1653 C20H21FN+ 1 294.1653 0.28
300.1186 C21H15FN+ 1 300.1183 0.87
301.1258 C21H16FN+ 1 301.1261 -1.19
302.0975 C20H13FNO+ 2 302.0976 -0.19
302.1339 C21H17FN+ 1 302.134 -0.32
303.1054 C20H14FNO+ 2 303.1054 0.18
303.1416 C21H18FN+ 1 303.1418 -0.55
304.1141 C20H15FNO+ 1 304.1132 2.96
304.1495 C21H19FN+ 1 304.1496 -0.38
306.129 C20H17FNO+ 2 306.1289 0.38
308.1454 C20H19FNO+ 1 308.1445 2.78
316.1126 C24H14N+ 2 316.1121 1.61
316.1494 C22H19FN+ 1 316.1496 -0.78
318.1289 C21H17FNO+ 2 318.1289 0.24
318.1653 C22H21FN+ 1 318.1653 0.21
320.1081 C20H15FNO2+ 2 320.1081 0.01
320.1446 C21H19FNO+ 2 320.1445 0.27
326.1349 C23H17FN+ 1 326.134 2.84
334.1233 C21H17FNO2+ 2 334.1238 -1.45
334.1972 C23H25FN+ 1 334.1966 2.06
336.1392 C21H19FNO2+ 2 336.1394 -0.6
336.1759 C22H23FNO+ 2 336.1758 0.1
342.1294 C23H17FNO+ 1 342.1289 1.69
344.1443 C23H19FNO+ 2 344.1445 -0.6
344.1814 C24H23FN+ 1 344.1809 1.5
346.1245 C22H17FNO2+ 1 346.1238 2.19
360.1391 C23H19FNO2+ 2 360.1394 -1.04
360.2126 C25H27FN+ 1 360.2122 1.2
361.1475 C23H20FNO2+ 2 361.1473 0.62
362.1551 C23H21FNO2+ 2 362.1551 0.09
362.1878 C24H26O3+ 2 362.1876 0.51
369.1399 C24H18FN2O+ 2 369.1398 0.27
370.1239 C24H17FNO2+ 2 370.1238 0.25
378.2237 C25H29FNO+ 1 378.2228 2.57
379.1578 C23H22FNO3+ 2 379.1578 -0.08
380.1657 C23H23FNO3+ 2 380.1656 0.21
380.2006 C27H26NO+ 3 380.2009 -0.82
398.1761 C23H25FNO4+ 3 398.1762 -0.22
402.1864 C26H25FNO2+ 2 402.1864 -0.08
404.2025 C26H27FNO2+ 2 404.202 1.15
406.1446 C24H21FNO4+ 3 406.1449 -0.82
406.1819 C25H25FNO3+ 2 406.1813 1.41
413.202 C27H26FN2O+ 2 413.2024 -0.99
422.2127 C26H29FNO3+ 2 422.2126 0.2
424.1567 C30H20N2O+ 3 424.157 -0.63
430.1823 C27H25FNO3+ 2 430.1813 2.39
440.2234 C26H31FNO4+ 3 440.2232 0.43
448.1924 C27H27FNO4+ 4 448.1919 1.31
466.2027 C27H29FNO5+ 3 466.2024 0.57
467.2065 C28H27N4O3+ 2 467.2078 -2.63
541.2485 C33H34FN2O4+ 1 541.2497 -2.32
559.2605 C33H36FN2O5+ 1 559.2603 0.39
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
53.0388 52011 2
55.0544 137492.3 6
57.0336 29261.4 1
59.0493 49533.8 2
65.0387 38952.8 1
71.0129 152745 7
71.0492 97880.8 4
77.0386 46675.6 2
79.0542 625669.6 29
83.0491 493040.1 23
85.0648 23572.1 1
89.0233 170638.2 8
91.0543 35724.9 1
92.0495 601248.7 28
95.0491 196925.5 9
97.0284 109519.5 5
97.0647 87659.1 4
99.0805 41984.1 1
101.0597 325379.2 15
104.0494 88785.1 4
105.07 23067.8 1
107.049 83864.6 3
109.0447 116953.4 5
115.0543 181164.3 8
117.0574 79437.9 3
120.0444 536960.5 25
122.0399 144098.8 6
125.0598 97284.8 4
128.062 35359.9 1
129.07 179763.4 8
132.0443 47545.7 2
133.0447 218292.1 10
135.0477 43022 2
147.0603 44423.7 2
154.0651 49624.2 2
167.0727 24493.3 1
172.0555 33431.8 1
179.0857 34403.7 1
180.0804 27914.2 1
185.0765 73493.6 3
197.0961 26782.1 1
198.071 23749.2 1
203.0855 172236.9 8
209.0762 328717.5 15
215.0854 27527.1 1
218.0968 30352.3 1
221.0759 86137.1 4
222.0845 30065.9 1
223.0917 165303.9 7
223.101 22313.9 1
230.0963 356704.7 16
233.0761 833550.1 39
234.084 39110.4 1
235.0791 417444.1 19
236.0871 90606.3 4
237.0947 373723.8 17
238.1026 1676439.8 78
242.0969 24251.8 1
248.0871 1078958 50
249.0948 2072166.2 97
250.1027 21213996 999
251.11 117564.5 5
252.1184 670224.6 31
256.0749 25119.6 1
259.0929 69900.2 3
261.0947 276979.9 13
262.1028 1244493.8 58
263.1105 86870.8 4
264.0819 382204.2 17
264.1181 453477.1 21
264.1309 24659.7 1
274.1024 253440.9 11
275.1105 265591.8 12
275.1228 30932.4 1
276.0829 775685 36
276.1184 8344824.5 392
277.0885 26037 1
277.1263 415460.5 19
278.0972 130350.2 6
278.1341 174905 8
279.1418 296990.8 13
280.1497 613143.2 28
287.1095 35306.6 1
288.1184 340864.5 16
289.1258 153545.3 7
290.1342 514663.1 24
291.1423 23434.4 1
292.1496 7249022.5 341
294.0926 99216.9 4
294.1288 126595.8 5
294.1653 1051017 49
300.1186 110881.5 5
301.1258 82074.1 3
302.0975 309733.6 14
302.1339 1167992.5 55
303.1054 26650.1 1
303.1416 145468.2 6
304.1141 37189.2 1
304.1495 101851.4 4
306.129 642185.8 30
308.1454 27263 1
316.1126 21416.3 1
316.1494 332678 15
318.1289 319506.3 15
318.1653 1210724.2 57
320.1081 160714.6 7
320.1446 779551.5 36
326.1349 23086.8 1
334.1233 43785.7 2
334.1972 35643.3 1
336.1392 49136.7 2
336.1759 300862.3 14
342.1294 98883.2 4
344.1443 433050.4 20
344.1814 84199.9 3
346.1245 37512.2 1
360.1391 152150.3 7
360.2126 40620.6 1
361.1475 102249.8 4
362.1551 2696239.2 126
362.1878 202866.8 9
369.1399 47611.2 2
370.1239 89732 4
378.2237 158388.4 7
379.1578 280525.6 13
380.1657 3796425.8 178
380.2006 298596.2 14
398.1761 561082 26
402.1864 178836.7 8
404.2025 676426.7 31
406.1446 92832.2 4
406.1819 128191 6
413.202 91917.4 4
422.2127 2452867.8 115
424.1567 157670.4 7
430.1823 174758 8
440.2234 18073622 851
448.1924 439363.3 20
466.2027 4588019 216
467.2065 87945 4
541.2485 79389.6 3
559.2605 11950396 562
//
