ACCESSION: MSBNK-LCSB-LU035806
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 90; 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 9322
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9318
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 6997536.125
MS$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$SPLASH: splash10-0f7t-2690000000-da2717bdb290beb507ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.76
53.0023 C3HO+ 1 53.0022 2.2
53.0386 C4H5+ 1 53.0386 0.75
55.0179 C3H3O+ 1 55.0178 0.54
55.0542 C4H7+ 1 55.0542 0.18
57.0335 C3H5O+ 1 57.0335 0.89
59.0492 C3H7O+ 1 59.0491 0.32
65.0385 C5H5+ 1 65.0386 -0.42
67.0542 C5H7+ 1 67.0542 -0.3
68.9971 C3HO2+ 1 68.9971 -0.71
69.0334 C4H5O+ 1 69.0335 -0.83
69.0698 C5H9+ 1 69.0699 -0.61
71.0127 C3H3O2+ 1 71.0128 -0.97
71.0491 C4H7O+ 1 71.0491 0.1
73.0283 C3H5O2+ 1 73.0284 -1.99
77.0385 C6H5+ 1 77.0386 -0.68
79.0542 C6H7+ 2 79.0542 -0.08
80.0496 C5H6N+ 2 80.0495 0.98
81.0334 C5H5O+ 2 81.0335 -0.62
81.07 C6H9+ 2 81.0699 1.91
83.0491 C5H7O+ 2 83.0491 -0.02
91.0542 C7H7+ 2 91.0542 0
92.0495 C6H6N+ 2 92.0495 0.05
94.0414 C6H6O+ 2 94.0413 0.88
94.0652 C6H8N+ 2 94.0651 1.31
95.0492 C6H7O+ 2 95.0491 0.26
97.0284 C5H5O2+ 2 97.0284 0.24
101.0599 C5H9O2+ 2 101.0597 1.43
103.0542 C8H7+ 2 103.0542 -0.19
104.0495 C7H6N+ 3 104.0495 -0.05
105.0448 C6H5N2+ 2 105.0447 0.53
106.0652 C7H8N+ 3 106.0651 0.39
109.0448 C7H6F+ 1 109.0448 0.39
115.0543 C9H7+ 2 115.0542 0.24
116.0493 C8H6N+ 3 116.0495 -1.68
116.0621 C9H8+ 2 116.0621 0.8
117.0573 C8H7N+ 3 117.0573 0
117.0699 C9H9+ 2 117.0699 0.43
120.0445 C7H6NO+ 3 120.0444 0.88
121.0449 C8H6F+ 1 121.0448 0.42
122.0401 C7H5FN+ 1 122.0401 -0.03
124.0759 C7H10NO+ 3 124.0757 1.35
127.0543 C10H7+ 2 127.0542 0.33
128.0495 C9H6N+ 3 128.0495 0.43
128.062 C10H8+ 2 128.0621 -0.07
129.0446 C8H5N2+ 3 129.0447 -0.82
129.0698 C10H9+ 2 129.0699 -0.51
130.0652 C9H8N+ 3 130.0651 0.24
132.0445 C8H6NO+ 3 132.0444 1.16
133.0448 C9H6F+ 1 133.0448 0.32
134.0402 C8H5FN+ 1 134.0401 0.82
134.0526 C9H7F+ 1 134.0526 -0.34
134.0598 C8H8NO+ 3 134.06 -1.89
135.0478 C8H6FN+ 1 135.0479 -0.29
135.0603 C9H8F+ 1 135.0605 -0.99
140.0499 C10H6N+ 3 140.0495 3.25
141.0698 C11H9+ 2 141.0699 -0.45
142.0654 C10H8N+ 3 142.0651 1.63
142.0778 C11H10+ 2 142.0777 0.53
143.0731 C4H12FO4+ 3 143.0714 11.74
145.0451 C10H6F+ 1 145.0448 1.78
145.0649 C10H9O+ 2 145.0648 0.43
146.0403 C9H5FN+ 1 146.0401 1.59
146.0527 C10H7F+ 1 146.0526 0.42
146.06 C9H8NO+ 3 146.06 0.04
147.0604 C10H8F+ 1 147.0605 -0.7
148.0558 C9H7FN+ 1 148.0557 0.58
152.062 C12H8+ 2 152.0621 -0.44
153.0576 C11H7N+ 3 153.0573 2.19
153.0698 C12H9+ 2 153.0699 -0.22
154.0651 C11H8N+ 3 154.0651 0.02
155.0604 C10H7N2+ 3 155.0604 -0.04
155.0728 C11H9N+ 3 155.073 -1.24
156.0807 C11H10N+ 3 156.0808 -0.53
159.0604 C11H8F+ 1 159.0605 -0.25
160.056 C10H7FN+ 1 160.0557 1.79
161.0638 C10H8FN+ 1 161.0635 1.98
163.0553 C10H8FO+ 2 163.0554 -0.4
164.0505 C9H7FNO+ 2 164.0506 -0.46
165.0698 C13H9+ 2 165.0699 -0.74
166.0654 C12H8N+ 3 166.0651 1.69
167.0728 C12H9N+ 3 167.073 -0.77
168.0812 C12H10N+ 3 168.0808 2.61
169.0648 C12H9O+ 2 169.0648 0.3
170.0524 C12H7F+ 1 170.0526 -1.13
170.0601 C11H8NO+ 3 170.06 0.33
171.0477 C11H6FN+ 2 171.0479 -0.91
171.0605 C12H8F+ 1 171.0605 0.32
172.0557 C11H7FN+ 1 172.0557 0.26
172.0753 C11H10NO+ 4 172.0757 -2.12
173.0511 C10H6FN2+ 1 173.051 0.91
173.0641 C11H8FN+ 1 173.0635 3.28
174.0716 C11H9FN+ 1 174.0714 1.52
177.0699 C14H9+ 2 177.0699 0.11
178.078 C14H10+ 2 178.0777 1.41
180.0447 C12H6NO+ 3 180.0444 1.83
180.0558 C13H8O+ 3 180.057 -6.49
180.0807 C13H10N+ 4 180.0808 -0.59
181.0885 C13H11N+ 4 181.0886 -0.74
182.0968 C13H12N+ 3 182.0964 1.97
183.0604 C13H8F+ 1 183.0605 -0.34
184.0557 C12H7FN+ 2 184.0557 0.11
185.0637 C12H8FN+ 1 185.0635 0.79
186.0716 C12H9FN+ 1 186.0714 1.38
189.0698 C15H9+ 2 189.0699 -0.17
190.0659 C11H9FNO+ 3 190.0663 -1.73
191.0857 C15H11+ 2 191.0855 1
192.0804 C14H10N+ 4 192.0808 -1.75
193.0887 C14H11N+ 4 193.0886 0.65
194.0968 C14H12N+ 3 194.0964 1.7
196.0682 C14H9F+ 1 196.0683 -0.2
197.0764 C14H10F+ 1 197.0761 1.61
198.0715 C13H9FN+ 2 198.0714 0.95
199.0791 C13H10FN+ 2 199.0792 -0.41
200.0872 C13H11FN+ 2 200.087 0.76
201.0699 C16H9+ 3 201.0699 0.05
202.0777 C16H10+ 3 202.0777 0.07
203.0855 C16H11+ 3 203.0855 -0.05
204.0812 C15H10N+ 3 204.0808 2.01
207.0605 C15H8F+ 1 207.0605 0.3
208.0681 C15H9F+ 1 208.0683 -0.7
209.0761 C15H10F+ 1 209.0761 0.13
210.0828 C15H11F+ 2 210.0839 -5.15
211.0793 C14H10FN+ 2 211.0792 0.63
212.0869 C14H11FN+ 2 212.087 -0.36
215.0857 C17H11+ 3 215.0855 0.8
216.0813 C16H10N+ 4 216.0808 2.53
217.0888 C16H11N+ 4 217.0886 0.79
218.0957 C16H12N+ 4 218.0964 -3.32
219.0805 C16H11O+ 3 219.0804 0.23
220.0682 C16H9F+ 1 220.0683 -0.17
221.0762 C16H10F+ 1 221.0761 0.26
222.0714 C15H9FN+ 2 222.0714 0.09
222.0839 C16H11F+ 1 222.0839 0.08
223.0794 C15H10FN+ 2 223.0792 1.07
223.0918 C16H12F+ 1 223.0918 0.24
224.0871 C15H11FN+ 2 224.087 0.62
226.0777 C18H10+ 3 226.0777 -0.06
227.0728 C17H9N+ 4 227.073 -0.77
228.081 C17H10N+ 4 228.0808 1.07
229.0888 C17H11N+ 4 229.0886 0.82
230.0965 C17H12N+ 4 230.0964 0.44
233.0762 C17H10F+ 1 233.0761 0.26
234.0714 C16H9FN+ 2 234.0714 0.29
234.0838 C17H11F+ 1 234.0839 -0.37
235.0792 C16H10FN+ 2 235.0792 0.18
236.087 C16H11FN+ 2 236.087 -0.12
236.0995 C17H13F+ 1 236.0996 -0.32
237.0717 C16H10FO+ 2 237.071 2.7
237.0948 C16H12FN+ 2 237.0948 -0.16
238.1023 C16H13FN+ 3 238.1027 -1.29
239.0854 C19H11+ 3 239.0855 -0.41
241.0888 C18H11N+ 4 241.0886 0.79
242.0966 C18H12N+ 4 242.0964 0.81
243.1046 C18H13N+ 4 243.1043 1.27
245.0641 C17H8FN+ 2 245.0635 2.2
246.0719 C17H9FN+ 2 246.0714 2.33
246.0827 C18H11F+ 2 246.0839 -5.12
247.0792 C17H10FN+ 2 247.0792 0.06
247.092 C18H12F+ 1 247.0918 0.85
248.087 C17H11FN+ 2 248.087 0.14
249.0949 C17H12FN+ 2 249.0948 0.23
250.1027 C17H13FN+ 2 250.1027 0
256.1122 C19H14N+ 4 256.1121 0.63
257.0764 C19H10F+ 1 257.0761 0.96
259.079 C18H10FN+ 3 259.0792 -0.53
259.0923 C19H12F+ 1 259.0918 2.05
260.087 C18H11FN+ 3 260.087 0.02
261.0948 C18H12FN+ 3 261.0948 -0.02
262.1025 C18H13FN+ 3 262.1027 -0.4
263.0738 C17H10FNO+ 4 263.0741 -1.11
263.1105 C18H14FN+ 3 263.1105 0.14
264.0818 C17H11FNO+ 4 264.0819 -0.56
264.1186 C18H15FN+ 2 264.1183 1.25
270.0841 C20H11F+ 1 270.0839 0.75
271.0919 C20H12F+ 1 271.0918 0.49
272.0869 C19H11FN+ 3 272.087 -0.33
273.095 C19H12FN+ 3 273.0948 0.53
274.1025 C19H13FN+ 3 274.1027 -0.4
275.0744 C18H10FNO+ 3 275.0741 1.26
275.1105 C19H14FN+ 3 275.1105 -0.1
276.0821 C18H11FNO+ 4 276.0819 0.55
276.1182 C19H15FN+ 3 276.1183 -0.25
285.0949 C20H12FN+ 3 285.0948 0.27
286.1027 C20H13FN+ 3 286.1027 0.13
287.1098 C20H14FN+ 3 287.1105 -2.25
288.1183 C20H15FN+ 3 288.1183 -0.05
290.0975 C19H13FNO+ 4 290.0976 -0.2
290.1339 C20H17FN+ 3 290.134 -0.23
298.103 C21H13FN+ 4 298.1027 1.01
300.1188 C21H15FN+ 4 300.1183 1.65
302.1333 C21H17FN+ 3 302.134 -2.27
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
50.0152 4003.4 6
51.023 8322.2 14
53.0023 7547.9 13
53.0386 63369.1 110
55.0179 13605 23
55.0542 54408.9 94
57.0335 34725.9 60
59.0492 7966.8 13
65.0385 58011.6 100
67.0542 14257.4 24
68.9971 4403.7 7
69.0334 37822 65
69.0698 5853.3 10
71.0127 23640 41
71.0491 28009.2 48
73.0283 6572 11
77.0385 31432.1 54
79.0542 68018.4 118
80.0496 10911.5 18
81.0334 7852.3 13
81.07 4030.8 7
83.0491 51033 88
91.0542 61778.6 107
92.0495 121691.5 211
94.0414 7936.3 13
94.0652 7526.5 13
95.0492 174875.3 304
97.0284 7167.9 12
101.0599 6474.2 11
103.0542 64529.2 112
104.0495 102196.5 177
105.0448 70951.6 123
106.0652 8871.9 15
109.0448 80703.1 140
115.0543 182947.3 318
116.0493 14314.4 24
116.0621 13536.9 23
117.0573 81311.8 141
117.0699 6491.6 11
120.0445 10149.1 17
121.0449 34479.5 59
122.0401 113431.3 197
124.0759 5774.4 10
127.0543 50629.9 88
128.0495 30563.5 53
128.062 114943.8 200
129.0446 15485.9 26
129.0698 46346.6 80
130.0652 28883.5 50
132.0445 4882.6 8
133.0448 153429 266
134.0402 10877.2 18
134.0526 6227 10
134.0598 3914 6
135.0478 32547.1 56
135.0603 4737.4 8
140.0499 13473.8 23
141.0698 19978.8 34
142.0654 9154.1 15
142.0778 5160.6 8
143.0731 16937.1 29
145.0451 17921.7 31
145.0649 104459.3 181
146.0403 13695.5 23
146.0527 68263.4 118
146.06 42704 74
147.0604 19602.5 34
148.0558 25443.4 44
152.062 37003.4 64
153.0576 21093.1 36
153.0698 51536.7 89
154.0651 144900.2 252
155.0604 156777.1 272
155.0728 8052.2 14
156.0807 12206.2 21
159.0604 12128.5 21
160.056 8823.9 15
161.0638 14369.3 25
163.0553 30244.5 52
164.0505 23390.5 40
165.0698 28308.4 49
166.0654 18443.9 32
167.0728 39276.7 68
168.0812 7881 13
169.0648 10444.2 18
170.0524 8243.1 14
170.0601 30232.8 52
171.0477 9326.7 16
171.0605 24443.3 42
172.0557 98469.1 171
172.0753 12917.9 22
173.0511 72744.9 126
173.0641 8891.8 15
174.0716 11248.6 19
177.0699 9951.7 17
178.078 7102 12
180.0447 6410.2 11
180.0558 10784.6 18
180.0807 33274.2 57
181.0885 7757.2 13
182.0968 6347.6 11
183.0604 61108.6 106
184.0557 7297.3 12
185.0637 26894 46
186.0716 6752 11
189.0698 38994.1 67
190.0659 10099.9 17
191.0857 7000.9 12
192.0804 3646.7 6
193.0887 6372.9 11
194.0968 5754.7 10
196.0682 38749 67
197.0764 4834.6 8
198.0715 25576.4 44
199.0791 5520.9 9
200.0872 8790 15
201.0699 7533 13
202.0777 195132.1 339
203.0855 74676.5 129
204.0812 10616.1 18
207.0605 42423.4 73
208.0681 26872.8 46
209.0761 137841.3 239
210.0828 3341.1 5
211.0793 18805.7 32
212.0869 6754.5 11
215.0857 18082.3 31
216.0813 14709.9 25
217.0888 38820 67
218.0957 14293.5 24
219.0805 8010.6 13
220.0682 127995 222
221.0762 80430.6 139
222.0714 65633.5 114
222.0839 49134.4 85
223.0794 10359.5 18
223.0918 16114 28
224.0871 5531.1 9
226.0777 10033.5 17
227.0728 13156.9 22
228.081 38328.6 66
229.0888 18032.6 31
230.0965 73320.8 127
233.0762 294955 513
234.0714 61337.7 106
234.0838 12638.6 21
235.0792 402595.6 700
236.087 56519.8 98
236.0995 4993.5 8
237.0717 6812.8 11
237.0948 44754.7 77
238.1023 13386.3 23
239.0854 11320.9 19
241.0888 17414.1 30
242.0966 9617.2 16
243.1046 5011.6 8
245.0641 4743.1 8
246.0719 22011.6 38
246.0827 18944 32
247.0792 25771 44
247.092 7226.8 12
248.087 574128.1 999
249.0949 105889.4 184
250.1027 214137.4 372
256.1122 5068.5 8
257.0764 19363.7 33
259.079 38314.6 66
259.0923 13992.4 24
260.087 63102.4 109
261.0948 161273.5 280
262.1025 104824.7 182
263.0738 8590.1 14
263.1105 15405.5 26
264.0818 10928.8 19
264.1186 21702.7 37
270.0841 4989.4 8
271.0919 4492 7
272.0869 28808.9 50
273.095 10694.1 18
274.1025 94573 164
275.0744 4113.1 7
275.1105 18934.8 32
276.0821 23111 40
276.1182 141236.7 245
285.0949 12321.4 21
286.1027 24192.4 42
287.1098 13526.3 23
288.1183 30349.8 52
290.0975 8472.1 14
290.1339 11507.5 20
298.103 6675.1 11
300.1188 16934.6 29
302.1333 12178.9 21
//
