ACCESSION: MSBNK-LCSB-LU138503
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1385
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9350
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9348
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)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
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$CHROMATOGRAPHY: RETENTION_TIME 17.818 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7458368.125
MS$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$SPLASH: splash10-0udi-0091000000-aeb9e2ba44eab1741be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.79
55.0542 C4H7+ 1 55.0542 -0.04
57.0334 C3H5O+ 1 57.0335 -0.92
67.0542 C5H7+ 1 67.0542 -0.13
69.0698 C5H9+ 1 69.0699 -0.66
71.0127 C3H3O2+ 1 71.0128 -0.35
71.049 C4H7O+ 1 71.0491 -1.65
79.0542 C6H7+ 1 79.0542 -0.69
81.0698 C6H9+ 1 81.0699 -0.92
83.0491 C5H7O+ 2 83.0491 -0.24
89.0233 C3H5O3+ 2 89.0233 -0.56
91.0542 C7H7+ 2 91.0542 -0.15
92.0494 C6H6N+ 2 92.0495 -0.51
95.0491 C6H7O+ 2 95.0491 -0.3
97.0284 C5H5O2+ 2 97.0284 -0.16
97.0648 C6H9O+ 2 97.0648 0.46
99.0804 C6H11O+ 2 99.0804 -0.03
101.0597 C5H9O2+ 2 101.0597 -0.26
104.0496 C7H6N+ 2 104.0495 1.3
105.0445 C6H5N2+ 3 105.0447 -1.99
106.065 C7H8N+ 3 106.0651 -0.81
107.0492 C7H7O+ 2 107.0491 0.86
109.0448 C7H6F+ 1 109.0448 0.26
113.0596 C6H9O2+ 2 113.0597 -1.13
115.0542 C9H7+ 2 115.0542 -0.41
117.0572 C8H7N+ 3 117.0573 -1.03
120.0444 C7H6NO+ 3 120.0444 -0.32
122.0399 C7H5FN+ 1 122.0401 -1.14
125.0597 C7H9O2+ 2 125.0597 0.2
129.0697 C10H9+ 2 129.0699 -1.21
132.0443 C8H6NO+ 3 132.0444 -0.92
133.0446 C9H6F+ 1 133.0448 -1.62
135.0479 C8H6FN+ 1 135.0479 0.28
143.0852 C11H11+ 2 143.0855 -2.12
147.0604 C10H8F+ 1 147.0605 -0.08
148.0558 C9H7FN+ 1 148.0557 0.68
154.0648 C11H8N+ 3 154.0651 -2.05
155.0855 C12H11+ 2 155.0855 -0.46
172.0557 C11H7FN+ 1 172.0557 0.02
180.081 C13H10N+ 3 180.0808 1.46
182.097 C13H12N+ 3 182.0964 2.9
185.0761 C13H10F+ 1 185.0761 -0.29
197.0958 C14H13O+ 3 197.0961 -1.25
203.0854 C16H11+ 3 203.0855 -0.59
209.0761 C15H10F+ 1 209.0761 -0.17
221.0764 C16H10F+ 1 221.0761 1.33
222.0707 C15H9FN+ 3 222.0714 -2.83
223.0911 C16H12F+ 1 223.0918 -2.94
230.0961 C17H12N+ 4 230.0964 -1.3
233.076 C17H10F+ 1 233.0761 -0.34
235.0791 C16H10FN+ 2 235.0792 -0.34
236.0871 C16H11FN+ 2 236.087 0.27
237.0949 C16H12FN+ 2 237.0948 0.36
238.1027 C16H13FN+ 2 238.1027 -0.01
248.0869 C17H11FN+ 2 248.087 -0.4
249.0949 C17H12FN+ 2 249.0948 0.17
250.1026 C17H13FN+ 2 250.1027 -0.11
251.1101 C17H14FN+ 3 251.1105 -1.61
252.1183 C17H15FN+ 2 252.1183 0.05
259.0923 C19H12F+ 1 259.0918 2.06
261.0949 C18H12FN+ 3 261.0948 0.23
261.1086 C19H14F+ 2 261.1074 4.43
262.1027 C18H13FN+ 3 262.1027 0.08
263.1103 C18H14FN+ 3 263.1105 -0.66
264.082 C17H11FNO+ 4 264.0819 0.49
264.1183 C18H15FN+ 3 264.1183 0
274.1026 C19H13FN+ 3 274.1027 -0.04
275.1102 C19H14FN+ 3 275.1105 -1.19
276.0827 C18H11FNO+ 4 276.0819 2.68
276.1182 C19H15FN+ 3 276.1183 -0.23
277.0887 C21H11N+ 4 277.0886 0.26
277.1259 C19H16FN+ 3 277.1261 -0.81
278.0978 C18H13FNO+ 4 278.0976 0.83
278.1341 C19H17FN+ 3 278.134 0.69
279.1418 C19H18FN+ 3 279.1418 0.21
280.1497 C19H19FN+ 3 280.1496 0.18
287.1108 C20H14FN+ 3 287.1105 0.98
288.1187 C20H15FN+ 3 288.1183 1.25
289.1261 C20H16FN+ 3 289.1261 -0.26
290.1341 C20H17FN+ 3 290.134 0.33
291.1418 C20H18FN+ 3 291.1418 0.08
292.1496 C20H19FN+ 3 292.1496 0.15
294.0923 C18H13FNO2+ 4 294.0925 -0.59
294.1283 C19H17FNO+ 4 294.1289 -1.86
294.1652 C20H21FN+ 3 294.1653 -0.23
300.1184 C21H15FN+ 3 300.1183 0.37
301.1264 C21H16FN+ 4 301.1261 1.04
302.0982 C20H13FNO+ 5 302.0976 2.04
302.1339 C21H17FN+ 3 302.134 -0.31
303.1417 C21H18FN+ 3 303.1418 -0.15
304.1499 C21H19FN+ 4 304.1496 1.12
305.121 C20H16FNO+ 4 305.121 -0.29
306.1289 C20H17FNO+ 4 306.1289 0.07
316.113 C21H15FNO+ 4 316.1132 -0.57
316.1496 C22H19FN+ 4 316.1496 -0.02
318.1303 C21H17FNO+ 4 318.1289 4.35
318.1651 C22H21FN+ 3 318.1653 -0.37
320.1117 C20H15FNO2+ 3 320.1081 11.05
320.1446 C21H19FNO+ 5 320.1445 0.16
326.134 C23H17FN+ 4 326.134 0.02
328.1128 C22H15FNO+ 4 328.1132 -1.42
334.1239 C21H17FNO2+ 4 334.1238 0.44
336.1757 C22H23FNO+ 5 336.1758 -0.47
342.1284 C23H17FNO+ 4 342.1289 -1.28
344.1447 C23H19FNO+ 5 344.1445 0.52
344.1812 C24H23FN+ 4 344.1809 0.94
360.1398 C23H19FNO2+ 4 360.1394 1.02
362.1551 C23H21FNO2+ 4 362.1551 0.03
370.1234 C24H17FNO2+ 4 370.1238 -0.98
380.166 C23H23FNO3+ 4 380.1656 0.84
380.2007 C27H26NO+ 4 380.2009 -0.51
388.1342 C24H19FNO3+ 4 388.1343 -0.3
398.1766 C23H25FNO4+ 4 398.1762 0.87
404.2032 C26H27FNO2+ 4 404.202 2.97
406.1812 C25H25FNO3+ 4 406.1813 -0.17
422.2126 C26H29FNO3+ 4 422.2126 0.01
466.2028 C27H29FNO5+ 4 466.2024 0.76
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
53.0385 7023.7 2
55.0542 23817.1 6
57.0334 10657.1 3
67.0542 3682.1 1
69.0698 5498.8 1
71.0127 21735.6 6
71.049 11213.8 3
79.0542 92654.1 27
81.0698 7752.6 2
83.0491 82563.9 24
89.0233 34992.8 10
91.0542 7910.3 2
92.0494 74285.9 21
95.0491 22786.2 6
97.0284 13431.2 3
97.0648 17627.3 5
99.0804 20943 6
101.0597 52821.3 15
104.0496 6668.3 1
105.0445 9220.4 2
106.065 5166.4 1
107.0492 11493.7 3
109.0448 15998.4 4
113.0596 7542.1 2
115.0542 7741.2 2
117.0572 6906.2 2
120.0444 103210.7 30
122.0399 8641.5 2
125.0597 20034.9 5
129.0697 11098 3
132.0443 12504.6 3
133.0446 14870 4
135.0479 3894.1 1
143.0852 4435.2 1
147.0604 5403.6 1
148.0558 3759.6 1
154.0648 4240.7 1
155.0855 4508.3 1
172.0557 4044.3 1
180.081 4066 1
182.097 4219.6 1
185.0761 5657.6 1
197.0958 3991.8 1
203.0854 9795.6 2
209.0761 26442.8 7
221.0764 5595.5 1
222.0707 5165.6 1
223.0911 17391.9 5
230.0961 20782.5 6
233.076 57486.1 16
235.0791 24639.2 7
236.0871 6841 1
237.0949 53365.9 15
238.1027 279713.2 81
248.0869 78074.5 22
249.0949 278160.3 81
250.1026 3417895.2 999
251.1101 20547.4 6
252.1183 101204.1 29
259.0923 7515.8 2
261.0949 18306.6 5
261.1086 4463.7 1
262.1027 184507.7 53
263.1103 11029.8 3
264.082 41703.9 12
264.1183 73931.5 21
274.1026 27983.5 8
275.1102 23880.2 6
276.0827 128668.6 37
276.1182 1295358.6 378
277.0887 4433.3 1
277.1259 62402.1 18
278.0978 16840.1 4
278.1341 29044.1 8
279.1418 26921.8 7
280.1497 56046.3 16
287.1108 4051 1
288.1187 32563.8 9
289.1261 23852.1 6
290.1341 77314.7 22
291.1418 11444.2 3
292.1496 556295.2 162
294.0923 6845.4 2
294.1283 32235.7 9
294.1652 69341.2 20
300.1184 27155.3 7
301.1264 6668.3 1
302.0982 54627.2 15
302.1339 184327.5 53
303.1417 20320.4 5
304.1499 16973.8 4
305.121 5683.2 1
306.1289 118331.5 34
316.113 8263.2 2
316.1496 69765.1 20
318.1303 58170.7 17
318.1651 152548.9 44
320.1117 16459.2 4
320.1446 147157.9 43
326.134 9880.7 2
328.1128 5431.6 1
334.1239 19434.7 5
336.1757 49314 14
342.1284 15132.1 4
344.1447 75030.3 21
344.1812 9586.8 2
360.1398 11732.6 3
362.1551 267264.1 78
370.1234 10926.2 3
380.166 152536.2 44
380.2007 17289.2 5
388.1342 6363.1 1
398.1766 8801.6 2
404.2032 18232.5 5
406.1812 43199.8 12
422.2126 19688.8 5
466.2028 50377.8 14
//
