ACCESSION: MSBNK-LCSB-LU035805
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 75; 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 9335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9331
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7119604.03125
MS$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$SPLASH: splash10-0udj-1390000000-6bf731c7304421748776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.26
51.0231 C4H3+ 1 51.0229 2.58
53.0023 C3HO+ 1 53.0022 2.92
53.0386 C4H5+ 1 53.0386 0.53
55.0178 C3H3O+ 1 55.0178 0.13
55.0543 C4H7+ 1 55.0542 0.94
57.0335 C3H5O+ 1 57.0335 0.75
59.0492 C3H7O+ 1 59.0491 1.55
61.0285 C2H5O2+ 1 61.0284 1.39
65.0386 C5H5+ 1 65.0386 -0.07
67.0542 C5H7+ 1 67.0542 -0.08
68.9972 C3HO2+ 1 68.9971 0.95
69.0335 C4H5O+ 1 69.0335 -0.16
69.07 C5H9+ 2 69.0699 2.04
71.0127 C3H3O2+ 1 71.0128 -0.11
71.0491 C4H7O+ 1 71.0491 -0.44
73.0285 C3H5O2+ 2 73.0284 1.36
77.0386 C6H5+ 2 77.0386 0.21
79.0542 C6H7+ 2 79.0542 -0.28
80.0495 C5H6N+ 2 80.0495 0.22
81.0336 C5H5O+ 2 81.0335 1.64
81.07 C6H9+ 2 81.0699 0.97
83.0491 C5H7O+ 2 83.0491 -0.02
89.0235 C3H5O3+ 2 89.0233 2.06
91.0543 C7H7+ 2 91.0542 0.67
92.0495 C6H6N+ 2 92.0495 0.21
94.0416 C6H6O+ 2 94.0413 2.83
94.0652 C6H8N+ 2 94.0651 0.58
95.0492 C6H7O+ 2 95.0491 0.34
97.0285 C5H5O2+ 2 97.0284 0.87
97.065 C6H9O+ 2 97.0648 2.2
101.0598 C5H9O2+ 2 101.0597 0.45
103.0543 C8H7+ 2 103.0542 0.4
104.0495 C7H6N+ 3 104.0495 0.17
105.0448 C6H5N2+ 2 105.0447 0.6
105.07 C8H9+ 2 105.0699 1.2
106.0653 C7H8N+ 2 106.0651 1.18
109.0448 C7H6F+ 1 109.0448 0.32
109.0489 C3H9O4+ 1 109.0495 -6.05
115.0543 C9H7+ 2 115.0542 0.44
116.0494 C8H6N+ 3 116.0495 -0.76
116.0622 C9H8+ 2 116.0621 1.45
117.0574 C8H7N+ 3 117.0573 0.52
117.0701 C9H9+ 2 117.0699 1.74
120.0444 C7H6NO+ 3 120.0444 0.11
121.0448 C8H6F+ 1 121.0448 0.17
122.0401 C7H5FN+ 1 122.0401 0.22
123.06 C8H8F+ 1 123.0605 -3.31
124.0759 C7H10NO+ 3 124.0757 1.78
127.0541 C10H7+ 2 127.0542 -0.99
128.0497 C9H6N+ 3 128.0495 1.62
128.0621 C10H8+ 2 128.0621 0.53
129.045 C8H5N2+ 3 129.0447 1.78
129.0699 C10H9+ 2 129.0699 0.2
130.0652 C9H8N+ 3 130.0651 0.36
132.0445 C8H6NO+ 3 132.0444 1.04
133.0448 C9H6F+ 1 133.0448 0.21
134.0401 C8H5FN+ 1 134.0401 0.37
134.053 C9H7F+ 1 134.0526 3.08
134.0599 C8H8NO+ 3 134.06 -0.98
135.0479 C8H6FN+ 1 135.0479 0.05
135.0606 C9H8F+ 1 135.0605 1.27
136.0554 C8H7FN+ 1 136.0557 -2.51
140.0499 C10H6N+ 3 140.0495 3.36
141.0699 C11H9+ 2 141.0699 0.2
142.0652 C10H8N+ 3 142.0651 0.23
142.0777 C11H10+ 2 142.0777 -0.11
143.0729 C4H12FO4+ 3 143.0714 10.14
143.0857 C11H11+ 2 143.0855 0.87
145.0452 C10H6F+ 1 145.0448 2.62
145.0648 C10H9O+ 2 145.0648 0.22
146.0401 C9H5FN+ 1 146.0401 0.23
146.0528 C10H7F+ 1 146.0526 0.95
146.0601 C9H8NO+ 3 146.06 0.46
147.0604 C10H8F+ 1 147.0605 -0.39
148.0557 C9H7FN+ 1 148.0557 0.16
152.0622 C12H8+ 2 152.0621 1.16
153.0575 C11H7N+ 3 153.0573 1.09
153.07 C12H9+ 2 153.0699 0.78
154.0652 C11H8N+ 3 154.0651 0.51
155.0604 C10H7N2+ 3 155.0604 0.25
155.0727 C11H9N+ 3 155.073 -1.34
155.0851 C12H11+ 2 155.0855 -2.54
156.0808 C11H10N+ 3 156.0808 0.35
159.0605 C11H8F+ 1 159.0605 0.32
160.0559 C10H7FN+ 1 160.0557 1.31
160.076 C10H10NO+ 3 160.0757 1.71
161.0636 C10H8FN+ 1 161.0635 0.75
163.0555 C10H8FO+ 2 163.0554 0.72
164.0508 C9H7FNO+ 2 164.0506 0.84
165.0699 C13H9+ 2 165.0699 0.18
166.0652 C12H8N+ 3 166.0651 0.22
167.073 C12H9N+ 3 167.073 0.51
168.0809 C12H10N+ 3 168.0808 0.89
169.0647 C12H9O+ 2 169.0648 -0.42
170.0527 C12H7F+ 1 170.0526 0.66
170.0601 C11H8NO+ 3 170.06 0.24
171.0479 C11H6FN+ 1 171.0479 0.07
171.0603 C12H8F+ 1 171.0605 -1.11
172.0557 C11H7FN+ 1 172.0557 0.08
172.0757 C11H10NO+ 3 172.0757 0.1
173.0511 C10H6FN2+ 1 173.051 1
173.0635 C11H8FN+ 1 173.0635 0.1
174.072 C11H9FN+ 1 174.0714 3.45
177.0701 C14H9+ 2 177.0699 1.05
178.0659 C10H9FNO+ 3 178.0663 -2.25
178.0775 C14H10+ 3 178.0777 -1.33
179.0851 C14H11+ 3 179.0855 -2.33
180.0445 C12H6NO+ 3 180.0444 0.81
180.0559 C13H8O+ 3 180.057 -5.98
180.0809 C13H10N+ 3 180.0808 0.68
181.0885 C13H11N+ 4 181.0886 -0.74
182.0968 C13H12N+ 3 182.0964 1.8
183.0607 C13H8F+ 1 183.0605 1.16
184.0557 C12H7FN+ 2 184.0557 0.11
185.0636 C12H8FN+ 1 185.0635 0.63
185.0766 C13H10F+ 1 185.0761 2.84
186.0717 C12H9FN+ 1 186.0714 1.96
189.0699 C15H9+ 2 189.0699 0.15
190.0662 C11H9FNO+ 3 190.0663 -0.52
191.0854 C15H11+ 3 191.0855 -0.44
192.0809 C14H10N+ 4 192.0808 0.39
193.0888 C14H11N+ 3 193.0886 1.21
194.0968 C14H12N+ 3 194.0964 2.01
196.068 C14H9F+ 1 196.0683 -1.36
197.076 C14H10F+ 1 197.0761 -0.71
198.0716 C13H9FN+ 2 198.0714 1.33
199.0792 C13H10FN+ 2 199.0792 -0.03
200.0872 C13H11FN+ 2 200.087 1.07
201.0698 C16H9+ 3 201.0699 -0.33
202.0777 C16H10+ 3 202.0777 0.22
203.0856 C16H11+ 3 203.0855 0.4
204.0811 C15H10N+ 4 204.0808 1.56
206.0965 C15H12N+ 4 206.0964 0.56
207.0605 C15H8F+ 1 207.0605 0.15
208.0681 C15H9F+ 1 208.0683 -0.92
209.0762 C15H10F+ 1 209.0761 0.35
210.083 C15H11F+ 2 210.0839 -4.42
211.0792 C14H10FN+ 2 211.0792 0.12
211.091 C15H12F+ 1 211.0918 -3.72
212.0875 C14H11FN+ 2 212.087 2.23
215.0858 C17H11+ 3 215.0855 1.44
216.0808 C16H10N+ 4 216.0808 0.27
217.0888 C16H11N+ 4 217.0886 0.93
217.1004 C17H13+ 4 217.1012 -3.65
218.0965 C16H12N+ 4 218.0964 0.39
219.0805 C16H11O+ 3 219.0804 0.09
220.0682 C16H9F+ 1 220.0683 -0.31
221.0762 C16H10F+ 1 221.0761 0.33
222.0713 C15H9FN+ 2 222.0714 -0.25
222.084 C16H11F+ 1 222.0839 0.22
223.0793 C15H10FN+ 2 223.0792 0.53
223.0914 C16H12F+ 1 223.0918 -1.74
224.0871 C15H11FN+ 2 224.087 0.21
226.0777 C18H10+ 3 226.0777 0.21
227.0729 C17H9N+ 4 227.073 -0.16
228.0812 C17H10N+ 4 228.0808 1.87
229.0885 C17H11N+ 4 229.0886 -0.45
230.0965 C17H12N+ 4 230.0964 0.44
233.0763 C17H10F+ 1 233.0761 0.65
234.071 C16H9FN+ 3 234.0714 -1.53
234.084 C17H11F+ 1 234.0839 0.28
235.0793 C16H10FN+ 2 235.0792 0.44
236.0871 C16H11FN+ 2 236.087 0.6
237.073 C16H10FO+ 3 237.071 8.36
237.0949 C16H12FN+ 2 237.0948 0.23
238.1027 C16H13FN+ 2 238.1027 0.12
239.0856 C19H11+ 3 239.0855 0.1
241.0885 C18H11N+ 4 241.0886 -0.48
242.0961 C18H12N+ 4 242.0964 -1.15
243.1036 C18H13N+ 4 243.1043 -2.62
245.0635 C17H8FN+ 2 245.0635 -0.17
246.071 C17H9FN+ 3 246.0714 -1.26
246.0841 C18H11F+ 1 246.0839 0.71
247.0808 C17H10FN+ 2 247.0792 6.61
247.0913 C18H12F+ 2 247.0918 -1.74
248.0871 C17H11FN+ 2 248.087 0.39
249.0949 C17H12FN+ 2 249.0948 0.35
250.1027 C17H13FN+ 2 250.1027 0.25
251.1103 C17H14FN+ 3 251.1105 -0.7
252.1187 C17H15FN+ 2 252.1183 1.5
256.112 C19H14N+ 4 256.1121 -0.32
257.076 C19H10F+ 1 257.0761 -0.46
258.0842 C19H11F+ 1 258.0839 1.15
259.0787 C18H10FN+ 3 259.0792 -1.94
259.0918 C19H12F+ 1 259.0918 0.29
260.0869 C18H11FN+ 3 260.087 -0.21
260.1008 C19H13F+ 2 260.0996 4.7
261.0949 C18H12FN+ 3 261.0948 0.33
262.1026 C18H13FN+ 3 262.1027 -0.06
263.0742 C17H10FNO+ 4 263.0741 0.4
263.1101 C18H14FN+ 3 263.1105 -1.25
264.0821 C17H11FNO+ 3 264.0819 0.71
264.1182 C18H15FN+ 3 264.1183 -0.25
270.0835 C20H11F+ 2 270.0839 -1.73
271.0916 C20H12F+ 2 271.0918 -0.41
272.0866 C19H11FN+ 3 272.087 -1.45
273.095 C19H12FN+ 3 273.0948 0.53
274.1026 C19H13FN+ 3 274.1027 -0.18
275.0739 C18H10FNO+ 4 275.0741 -0.74
275.1104 C19H14FN+ 3 275.1105 -0.21
276.0825 C18H11FNO+ 3 276.0819 1.99
276.1183 C19H15FN+ 3 276.1183 -0.03
277.1261 C19H16FN+ 3 277.1261 -0.07
278.0977 C18H13FNO+ 4 278.0976 0.58
278.1336 C19H17FN+ 3 278.134 -1.2
283.0924 C21H12F+ 2 283.0918 2.28
285.0944 C20H12FN+ 3 285.0948 -1.44
286.103 C20H13FN+ 3 286.1027 1.3
287.1107 C20H14FN+ 3 287.1105 0.62
288.1184 C20H15FN+ 3 288.1183 0.48
289.1265 C20H16FN+ 3 289.1261 1.18
290.0974 C19H13FNO+ 4 290.0976 -0.73
290.134 C20H17FN+ 3 290.134 0.29
291.1055 C19H14FNO+ 4 291.1054 0.49
292.1491 C20H19FN+ 3 292.1496 -1.87
298.1032 C21H13FN+ 4 298.1027 1.83
300.1185 C21H15FN+ 3 300.1183 0.73
301.1258 C21H16FN+ 3 301.1261 -1.23
302.0979 C20H13FNO+ 5 302.0976 0.99
302.134 C21H17FN+ 3 302.134 0.25
303.1413 C21H18FN+ 3 303.1418 -1.6
304.1132 C20H15FNO+ 4 304.1132 -0.09
304.1498 C21H19FN+ 4 304.1496 0.68
306.1288 C20H17FNO+ 4 306.1289 -0.26
314.1336 C22H17FN+ 3 314.134 -1.15
316.1491 C22H19FN+ 3 316.1496 -1.59
320.1079 C20H15FNO2+ 4 320.1081 -0.7
362.1548 C23H21FNO2+ 4 362.1551 -0.66
PK$NUM_PEAK: 229
PK$PEAK: m/z int. rel.int.
50.0152 3820.4 3
51.0231 3654 3
53.0023 8992.9 7
53.0386 64437.9 52
55.0178 18279.7 15
55.0543 72525.6 59
57.0335 45028.7 36
59.0492 12614.3 10
61.0285 4540.7 3
65.0386 45640.3 37
67.0542 18353.7 15
68.9972 4783.7 3
69.0335 44942.3 36
69.07 11090.2 9
71.0127 50809.8 41
71.0491 49230.6 40
73.0285 9558.4 7
77.0386 26289 21
79.0542 127132.9 104
80.0495 11019 9
81.0336 10261 8
81.07 5868.9 4
83.0491 100567 82
89.0235 5462.7 4
91.0543 70311.4 57
92.0495 206585.9 169
94.0416 7473.4 6
94.0652 8983 7
95.0492 167716.1 137
97.0285 24512.7 20
97.065 8335 6
101.0598 21708.1 17
103.0543 51412.1 42
104.0495 133155.6 109
105.0448 73176 60
105.07 3860.9 3
106.0653 10645.3 8
109.0448 91703.8 75
109.0489 5138.4 4
115.0543 218045.7 179
116.0494 13872.4 11
116.0622 10591.6 8
117.0574 85451.3 70
117.0701 13427.1 11
120.0444 37544.2 30
121.0448 42983.8 35
122.0401 147378.4 121
123.06 3692 3
124.0759 7320.8 6
127.0541 19705.9 16
128.0497 17047.4 14
128.0621 84670.6 69
129.045 7630.1 6
129.0699 89054.9 73
130.0652 40930.1 33
132.0445 12060.4 9
133.0448 163386.5 134
134.0401 9109.7 7
134.053 4687.9 3
134.0599 7700.2 6
135.0479 50612.3 41
135.0606 7974.7 6
136.0554 3880.5 3
140.0499 6574.4 5
141.0699 23541.6 19
142.0652 13967.9 11
142.0777 4347.8 3
143.0729 18446.6 15
143.0857 3804.4 3
145.0452 5742.8 4
145.0648 76336.8 62
146.0401 6835.1 5
146.0528 41972.5 34
146.0601 31897 26
147.0604 40630.9 33
148.0557 31128.2 25
152.0622 18734.8 15
153.0575 7686.4 6
153.07 47019 38
154.0652 204044.6 167
155.0604 109746.4 90
155.0727 9215.8 7
155.0851 15919.9 13
156.0808 11875.7 9
159.0605 12239.7 10
160.0559 12579.6 10
160.076 9349.5 7
161.0636 18546.5 15
163.0555 10873.2 8
164.0508 12096.7 9
165.0699 25287 20
166.0652 14428 11
167.073 35629.8 29
168.0809 9437 7
169.0647 4507.4 3
170.0527 5842.9 4
170.0601 17176.6 14
171.0479 7396.9 6
171.0603 19317.1 15
172.0557 122068.1 100
172.0757 31741.8 26
173.0511 41552.6 34
173.0635 9433.1 7
174.072 14584 11
177.0701 9700.4 7
178.0659 12565.1 10
178.0775 4932.5 4
179.0851 3975.1 3
180.0445 6832.7 5
180.0559 4917.1 4
180.0809 49759.6 40
181.0885 8886.4 7
182.0968 13900 11
183.0607 25907.8 21
184.0557 7747.6 6
185.0636 19789.4 16
185.0766 5325.3 4
186.0717 6641.1 5
189.0699 12669.4 10
190.0662 21145.2 17
191.0854 10621.6 8
192.0809 5748.2 4
193.0888 4718.4 3
194.0968 8025.1 6
196.068 28752 23
197.076 10445.3 8
198.0716 33330.2 27
199.0792 6234 5
200.0872 16646.3 13
201.0698 3801.6 3
202.0777 130037.1 106
203.0856 154256.2 126
204.0811 15548.5 12
206.0965 5713.7 4
207.0605 11908 9
208.0681 21838.6 17
209.0762 207657.8 170
210.083 5355.6 4
211.0792 13078.2 10
211.091 6894.5 5
212.0875 6278.8 5
215.0858 11776.1 9
216.0808 12202.3 10
217.0888 44998.5 36
217.1004 3082.1 2
218.0965 32146.6 26
219.0805 5440.2 4
220.0682 60587.1 49
221.0762 97749.8 80
222.0713 68013.3 55
222.084 63445.9 52
223.0793 11378.7 9
223.0914 58401 47
224.0871 11830.6 9
226.0777 6053.2 4
227.0729 6791.3 5
228.0812 27107.2 22
229.0885 12974.5 10
230.0965 169653.5 139
233.0763 410258.9 336
234.071 14174.3 11
234.084 37771.3 31
235.0793 508001.2 417
236.0871 75573.1 62
237.073 13991 11
237.0949 106811.7 87
238.1027 96287.5 79
239.0856 12025.6 9
241.0885 15799.9 12
242.0961 13275.1 10
243.1036 3963.5 3
245.0635 3794.8 3
246.071 18584.5 15
246.0841 22681.4 18
247.0808 13618.9 11
247.0913 15466.8 12
248.0871 725739.3 596
249.0949 358691.8 294
250.1027 1216213.9 999
251.1103 4089.7 3
252.1187 16568.5 13
256.112 11790.6 9
257.076 9791.5 8
258.0842 11385 9
259.0787 13814.3 11
259.0918 34848.9 28
260.0869 58352 47
260.1008 4358.1 3
261.0949 227465.6 186
262.1026 228008.6 187
263.0742 10454.4 8
263.1101 44569.8 36
264.0821 77767.6 63
264.1182 82466.4 67
270.0835 9094.8 7
271.0916 6809.2 5
272.0866 21803 17
273.095 12417.3 10
274.1026 171515.8 140
275.0739 7901.4 6
275.1104 56732.2 46
276.0825 79079.4 64
276.1183 551757.3 453
277.1261 14328.5 11
278.0977 7546.5 6
278.1336 13423.8 11
283.0924 7588.1 6
285.0944 8854.2 7
286.103 20827.8 17
287.1107 27199.8 22
288.1184 79032 64
289.1265 16049.8 13
290.0974 20500.6 16
290.134 53071.6 43
291.1055 5203.4 4
292.1491 6815.1 5
298.1032 9133.5 7
300.1185 37135.6 30
301.1258 12305.4 10
302.0979 21103 17
302.134 76428.4 62
303.1413 9936.5 8
304.1132 11484.6 9
304.1498 9263 7
306.1288 6249.6 5
314.1336 7170.6 5
316.1491 9876.5 8
320.1079 4624.7 3
362.1548 7205.3 5
//
