ACCESSION: MSBNK-LCSB-LU035804
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 60; 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 9353
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9351
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9859638.75
MS$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$SPLASH: splash10-0udi-1190000000-66a02f19fee6db846472
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.99
53.0386 C4H5+ 1 53.0386 0.25
55.018 C3H3O+ 1 55.0178 2.9
55.0542 C4H7+ 1 55.0542 -0.58
57.0334 C3H5O+ 1 57.0335 -1.12
59.0491 C3H7O+ 1 59.0491 0
61.0284 C2H5O2+ 1 61.0284 0.26
65.0386 C5H5+ 1 65.0386 -0.07
67.0541 C5H7+ 1 67.0542 -1.56
68.9972 C3HO2+ 1 68.9971 0.73
69.0698 C5H9+ 1 69.0699 -0.73
71.0127 C3H3O2+ 1 71.0128 -0.65
71.0491 C4H7O+ 1 71.0491 -0.87
73.0285 C3H5O2+ 2 73.0284 0.73
77.0387 C6H5+ 2 77.0386 1.4
79.0542 C6H7+ 1 79.0542 -0.76
80.0496 C5H6N+ 2 80.0495 1.27
81.0335 C5H5O+ 2 81.0335 -0.05
81.0699 C6H9+ 2 81.0699 -0.06
83.0491 C5H7O+ 2 83.0491 -0.66
85.065 C5H9O+ 2 85.0648 2.04
89.0233 C3H5O3+ 2 89.0233 -0.42
91.0542 C7H7+ 2 91.0542 -0.42
92.0494 C6H6N+ 2 92.0495 -0.29
94.0653 C6H8N+ 2 94.0651 1.55
95.0491 C6H7O+ 2 95.0491 -0.54
97.0284 C5H5O2+ 2 97.0284 -0.38
97.0648 C6H9O+ 2 97.0648 0
99.0806 C6H11O+ 2 99.0804 1.53
101.0597 C5H9O2+ 2 101.0597 0.22
103.0541 C8H7+ 2 103.0542 -1.15
104.0494 C7H6N+ 3 104.0495 -0.49
105.0447 C6H5N2+ 3 105.0447 -0.63
106.0651 C7H8N+ 3 106.0651 -0.61
107.0492 C7H7O+ 2 107.0491 0.77
109.0448 C7H6F+ 1 109.0448 -0.38
109.0488 C3H9O4+ 1 109.0495 -6.54
113.0597 C6H9O2+ 2 113.0597 -0.33
115.0542 C9H7+ 2 115.0542 -0.49
116.0496 C8H6N+ 3 116.0495 0.89
117.0572 C8H7N+ 3 117.0573 -0.58
117.0701 C9H9+ 2 117.0699 2.13
120.0444 C7H6NO+ 3 120.0444 -0.27
121.0446 C8H6F+ 1 121.0448 -1.79
122.04 C7H5FN+ 1 122.0401 -0.59
123.0605 C8H8F+ 1 123.0605 0.6
124.0758 C7H10NO+ 3 124.0757 0.61
125.0598 C7H9O2+ 2 125.0597 0.98
127.0542 C10H7+ 2 127.0542 0.15
128.0619 C10H8+ 2 128.0621 -1.26
129.0698 C10H9+ 2 129.0699 -0.63
130.0649 C9H8N+ 3 130.0651 -1.99
132.0445 C8H6NO+ 3 132.0444 0.81
133.0447 C9H6F+ 1 133.0448 -0.82
134.0402 C8H5FN+ 1 134.0401 0.82
134.0603 C8H8NO+ 3 134.06 1.86
135.0479 C8H6FN+ 1 135.0479 -0.06
136.0558 C8H7FN+ 1 136.0557 0.74
141.0702 C11H9+ 2 141.0699 2.14
142.0652 C10H8N+ 3 142.0651 0.45
142.0778 C11H10+ 2 142.0777 0.86
143.0733 C4H12FO4+ 3 143.0714 12.91
143.0854 C11H11+ 2 143.0855 -1.16
145.065 C10H9O+ 2 145.0648 1.58
146.0528 C10H7F+ 1 146.0526 1.16
146.0599 C9H8NO+ 3 146.06 -0.79
147.0605 C10H8F+ 1 147.0605 0.13
148.0557 C9H7FN+ 1 148.0557 -0.25
152.062 C12H8+ 2 152.0621 -0.14
153.0697 C12H9+ 2 153.0699 -1.42
154.065 C11H8N+ 3 154.0651 -0.68
155.0604 C10H7N2+ 3 155.0604 0.25
155.0733 C11H9N+ 3 155.073 2.4
155.0857 C12H11+ 2 155.0855 0.8
156.0809 C11H10N+ 3 156.0808 0.84
159.0607 C11H8F+ 1 159.0605 1.47
160.0559 C10H7FN+ 1 160.0557 1.5
160.0757 C10H10NO+ 3 160.0757 0.28
161.0638 C10H8FN+ 1 161.0635 1.6
165.0701 C13H9+ 2 165.0699 1.29
166.0654 C12H8N+ 3 166.0651 1.78
167.073 C12H9N+ 3 167.073 0.05
168.0807 C12H10N+ 3 168.0808 -0.48
171.0606 C12H8F+ 1 171.0605 0.76
172.0557 C11H7FN+ 1 172.0557 0.26
172.0753 C11H10NO+ 4 172.0757 -2.12
173.0512 C10H6FN2+ 1 173.051 1.7
174.0715 C11H9FN+ 1 174.0714 0.99
178.0659 C10H9FNO+ 3 178.0663 -2.08
179.0855 C14H11+ 2 179.0855 -0.29
180.0808 C13H10N+ 3 180.0808 0.17
181.0888 C13H11N+ 3 181.0886 0.95
182.0966 C13H12N+ 3 182.0964 0.71
183.0607 C13H8F+ 1 183.0605 1.16
185.0638 C12H8FN+ 1 185.0635 1.29
185.0764 C13H10F+ 1 185.0761 1.68
190.066 C11H9FNO+ 3 190.0663 -1.32
191.0854 C15H11+ 3 191.0855 -0.76
192.0813 C14H10N+ 3 192.0808 2.94
196.0685 C14H9F+ 1 196.0683 0.97
197.0763 C14H10F+ 1 197.0761 1.15
198.0714 C13H9FN+ 2 198.0714 0.1
200.0871 C13H11FN+ 2 200.087 0.3
202.0773 C16H10+ 3 202.0777 -2.19
203.0854 C16H11+ 3 203.0855 -0.43
204.0807 C15H10N+ 4 204.0808 -0.46
206.0963 C15H12N+ 4 206.0964 -0.78
208.0683 C15H9F+ 1 208.0683 -0.04
209.076 C15H10F+ 1 209.0761 -0.6
211.0801 C14H10FN+ 1 211.0792 4.53
211.0915 C15H12F+ 1 211.0918 -1.41
217.0886 C16H11N+ 4 217.0886 0.09
217.1004 C17H13+ 3 217.1012 -3.51
218.0961 C16H12N+ 4 218.0964 -1.64
220.0685 C16H9F+ 1 220.0683 0.94
221.0761 C16H10F+ 1 221.0761 0.06
222.0714 C15H9FN+ 2 222.0714 0.16
222.084 C16H11F+ 1 222.0839 0.36
223.0796 C15H10FN+ 2 223.0792 1.96
223.0914 C16H12F+ 1 223.0918 -1.4
224.0867 C15H11FN+ 2 224.087 -1.56
228.0805 C17H10N+ 4 228.0808 -1.34
229.0887 C17H11N+ 4 229.0886 0.42
230.0964 C17H12N+ 4 230.0964 -0.09
233.0761 C17H10F+ 1 233.0761 -0.2
234.0723 C16H9FN+ 1 234.0714 4.14
234.0838 C17H11F+ 1 234.0839 -0.37
235.0791 C16H10FN+ 2 235.0792 -0.2
236.0869 C16H11FN+ 2 236.087 -0.37
236.0995 C17H13F+ 1 236.0996 -0.52
237.0947 C16H12FN+ 2 237.0948 -0.41
238.1025 C16H13FN+ 2 238.1027 -0.52
239.0853 C19H11+ 3 239.0855 -0.86
241.0883 C18H11N+ 4 241.0886 -1.24
242.0966 C18H12N+ 4 242.0964 0.62
246.0843 C18H11F+ 1 246.0839 1.33
247.0914 C18H12F+ 2 247.0918 -1.62
248.087 C17H11FN+ 2 248.087 0.02
249.0948 C17H12FN+ 2 249.0948 -0.14
250.1025 C17H13FN+ 3 250.1027 -0.61
251.1101 C17H14FN+ 3 251.1105 -1.49
252.1181 C17H15FN+ 3 252.1183 -0.86
256.1116 C19H14N+ 4 256.1121 -1.87
258.085 C19H11F+ 2 258.0839 4.23
259.079 C18H10FN+ 3 259.0792 -0.88
259.0924 C19H12F+ 1 259.0918 2.52
260.0869 C18H11FN+ 3 260.087 -0.21
260.1005 C19H13F+ 2 260.0996 3.65
261.0946 C18H12FN+ 3 261.0948 -0.83
261.1067 C19H14F+ 2 261.1074 -2.6
262.1025 C18H13FN+ 3 262.1027 -0.52
263.1102 C18H14FN+ 3 263.1105 -1.02
264.0818 C17H11FNO+ 4 264.0819 -0.33
264.118 C18H15FN+ 3 264.1183 -1.06
271.0924 C20H12F+ 1 271.0918 2.29
272.0862 C19H11FN+ 3 272.087 -2.91
273.0938 C19H12FN+ 3 273.0948 -3.6
274.1025 C19H13FN+ 3 274.1027 -0.62
275.1105 C19H14FN+ 3 275.1105 0.12
276.0825 C18H11FNO+ 3 276.0819 1.99
276.1181 C19H15FN+ 3 276.1183 -0.58
277.126 C19H16FN+ 3 277.1261 -0.62
278.0981 C18H13FNO+ 3 278.0976 1.79
278.134 C19H17FN+ 3 278.134 0.22
280.1497 C19H19FN+ 3 280.1496 0.36
283.092 C21H12F+ 1 283.0918 0.88
286.1024 C20H13FN+ 3 286.1027 -0.73
287.1102 C20H14FN+ 3 287.1105 -1.08
288.1183 C20H15FN+ 3 288.1183 -0.05
289.1261 C20H16FN+ 3 289.1261 -0.09
290.134 C20H17FN+ 3 290.134 0.08
291.1054 C19H14FNO+ 4 291.1054 -0.03
291.1416 C20H18FN+ 3 291.1418 -0.48
292.1497 C20H19FN+ 3 292.1496 0.32
294.1644 C20H21FN+ 3 294.1653 -2.76
298.1043 C21H13FN+ 4 298.1027 5.52
300.1183 C21H15FN+ 3 300.1183 0.02
301.1259 C21H16FN+ 3 301.1261 -0.72
302.0979 C20H13FNO+ 5 302.0976 1.09
302.1338 C21H17FN+ 3 302.134 -0.45
303.1052 C20H14FNO+ 4 303.1054 -0.76
303.1416 C21H18FN+ 3 303.1418 -0.59
304.113 C20H15FNO+ 4 304.1132 -0.69
304.1494 C21H19FN+ 3 304.1496 -0.62
306.1284 C20H17FNO+ 4 306.1289 -1.46
314.1341 C22H17FN+ 4 314.134 0.41
316.1151 C21H15FNO+ 4 316.1132 5.96
316.1496 C22H19FN+ 3 316.1496 -0.15
318.1292 C21H17FNO+ 5 318.1289 1.06
318.1648 C22H21FN+ 3 318.1653 -1.46
320.108 C20H15FNO2+ 4 320.1081 -0.32
320.1443 C21H19FNO+ 4 320.1445 -0.82
328.1134 C22H15FNO+ 5 328.1132 0.69
336.1759 C22H23FNO+ 5 336.1758 0.24
344.144 C23H19FNO+ 4 344.1445 -1.63
346.1237 C22H17FNO2+ 4 346.1238 -0.33
362.1548 C23H21FNO2+ 4 362.1551 -0.74
406.1816 C25H25FNO3+ 4 406.1813 0.74
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
53.0023 8319.8 2
53.0386 32905.3 10
55.018 9265 2
55.0542 62368.8 19
57.0334 43011.8 13
59.0491 16132.8 5
61.0284 6633.9 2
65.0386 19631.7 6
67.0541 16063.7 5
68.9972 3216 1
69.0698 17209.1 5
71.0127 53784.1 17
71.0491 44541.2 14
73.0285 12067 3
77.0387 10280.4 3
79.0542 164118.4 52
80.0496 8568 2
81.0335 8004.3 2
81.0699 17923.7 5
83.0491 138274.7 44
85.065 4634.3 1
89.0233 25039.6 8
91.0542 41112.1 13
92.0494 208760.2 66
94.0653 9727.6 3
95.0491 100550.7 32
97.0284 37384.5 11
97.0648 18883.3 6
99.0806 6098.9 1
101.0597 67665.4 21
103.0541 15969.6 5
104.0494 69668 22
105.0447 42862 13
106.0651 15066 4
107.0492 10012.8 3
109.0448 52751 16
109.0488 3307.9 1
113.0597 7098.8 2
115.0542 132661.9 42
116.0496 6657.8 2
117.0572 61326.7 19
117.0701 9172.3 2
120.0444 95930.3 30
121.0446 18062.2 5
122.04 83667.8 26
123.0605 3234.8 1
124.0758 9126.1 2
125.0598 11663.4 3
127.0542 7033.2 2
128.0619 20847.7 6
129.0698 74660.3 23
130.0649 21803 6
132.0445 12705.6 4
133.0447 102992.9 33
134.0402 3286.5 1
134.0603 3137.2 1
135.0479 29763.3 9
136.0558 3766.8 1
141.0702 12244.9 3
142.0652 5757.4 1
142.0778 5279.5 1
143.0733 11308.9 3
143.0854 6369.5 2
145.065 10162.5 3
146.0528 7092.7 2
146.0599 6623.1 2
147.0605 38445 12
148.0557 13971.6 4
152.062 3292.3 1
153.0697 13771.2 4
154.065 78788.6 25
155.0604 14027.9 4
155.0733 3595.1 1
155.0857 12538.8 4
156.0809 9056 2
159.0607 5937 1
160.0559 6994.8 2
160.0757 5888.4 1
161.0638 5952.5 1
165.0701 9290.4 2
166.0654 3638.9 1
167.073 15406.9 4
168.0807 4715.1 1
171.0606 3691.5 1
172.0557 53498.8 17
172.0753 16863.9 5
173.0512 7759 2
174.0715 9050.3 2
178.0659 7900.5 2
179.0855 8558.9 2
180.0808 27023.9 8
181.0888 5478.4 1
182.0966 11031.4 3
183.0607 5704.6 1
185.0638 8524.4 2
185.0764 11961.1 3
190.066 9110.7 2
191.0854 5209.5 1
192.0813 4044.5 1
196.0685 8747.7 2
197.0763 10877.2 3
198.0714 23904.5 7
200.0871 14267.4 4
202.0773 25319.8 8
203.0854 103917.6 33
204.0807 4135.2 1
206.0963 4222.7 1
208.0683 5607.1 1
209.076 136238.1 43
211.0801 4543.1 1
211.0915 5564.2 1
217.0886 14557.9 4
217.1004 5444.3 1
218.0961 24579.6 7
220.0685 11166.1 3
221.0761 36242.9 11
222.0714 26198.8 8
222.084 22884.7 7
223.0796 6878.2 2
223.0914 69042.5 22
224.0867 7902.6 2
228.0805 3933 1
229.0887 4544.6 1
230.0964 135932.3 43
233.0761 322808.1 103
234.0723 4907.6 1
234.0838 36193.4 11
235.0791 249242.7 79
236.0869 48800.5 15
236.0995 4842.8 1
237.0947 117943.4 37
238.1025 301868.6 96
239.0853 5745.2 1
241.0883 4857.8 1
242.0966 6851.7 2
246.0843 10093.4 3
247.0914 10398.8 3
248.087 447313.3 143
249.0948 529109.7 169
250.1025 3116502 999
251.1101 18101.2 5
252.1181 79834.9 25
256.1116 7426.9 2
258.085 5250 1
259.079 4265 1
259.0924 31271.7 10
260.0869 15022.2 4
260.1005 4564.6 1
261.0946 127267.2 40
261.1067 7126.9 2
262.1025 290112.7 92
263.1102 35501.9 11
264.0818 153271.1 49
264.118 127518 40
271.0924 3947 1
272.0862 5612 1
273.0938 5837.8 1
274.1025 123088.4 39
275.1105 65823 21
276.0825 150789.5 48
276.1181 1324540 424
277.126 66704.4 21
278.0981 20164 6
278.134 35965.1 11
280.1497 4234.1 1
283.092 4181.4 1
286.1024 10699.2 3
287.1102 22338.2 7
288.1183 104107 33
289.1261 35543.9 11
290.134 99322.7 31
291.1054 12004 3
291.1416 6774.5 2
292.1497 90450.4 28
294.1644 4692.2 1
298.1043 3722.7 1
300.1183 39762.9 12
301.1259 18895 6
302.0979 42015 13
302.1338 191157.8 61
303.1052 11142.3 3
303.1416 37861.9 12
304.113 13950.5 4
304.1494 11221 3
306.1284 57371.4 18
314.1341 9172 2
316.1151 5512.6 1
316.1496 45505.1 14
318.1292 24545.9 7
318.1648 34965.2 11
320.108 32711.7 10
320.1443 20574.9 6
328.1134 5269.1 1
336.1759 3201.3 1
344.144 12455.7 3
346.1237 3640.8 1
362.1548 112371.1 36
406.1816 5430 1
//
