ACCESSION: MSBNK-LCSB-LU138505
RECORD_TITLE: Atorvastatin; LC-ESI-QFT; MS2; CE: 75; 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 9293
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9291
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.818 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5868571.875
MS$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$SPLASH: splash10-0udj-1390000000-1927188b119b2c3fab49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.32
53.0023 C3HO+ 1 53.0022 1.6
53.0386 C4H5+ 1 53.0386 0.65
55.0178 C3H3O+ 1 55.0178 -0.51
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 0.22
59.0492 C3H7O+ 1 59.0491 0.47
61.0285 C2H5O2+ 1 61.0284 0.97
65.0386 C5H5+ 1 65.0386 -0.37
67.0543 C5H7+ 1 67.0542 0.44
68.9972 C3HO2+ 1 68.9971 0.91
69.0335 C4H5O+ 1 69.0335 -0.43
69.0698 C5H9+ 1 69.0699 -0.55
71.0127 C3H3O2+ 1 71.0128 -0.46
71.0491 C4H7O+ 1 71.0491 -0.58
73.0284 C3H5O2+ 1 73.0284 0.46
77.0386 C6H5+ 2 77.0386 0.06
79.0542 C6H7+ 2 79.0542 -0.3
80.0495 C5H6N+ 2 80.0495 0.17
81.0337 C5H5O+ 2 81.0335 2.19
81.0699 C6H9+ 2 81.0699 0.87
83.0491 C5H7O+ 2 83.0491 -0.24
89.0234 C3H5O3+ 2 89.0233 0.63
89.0387 C7H5+ 2 89.0386 0.92
91.0543 C7H7+ 2 91.0542 0.6
92.0495 C6H6N+ 2 92.0495 -0.02
94.0414 C6H6O+ 2 94.0413 0.74
94.065 C6H8N+ 3 94.0651 -1.68
95.0492 C6H7O+ 2 95.0491 0.34
97.0285 C5H5O2+ 2 97.0284 1.26
97.0648 C6H9O+ 2 97.0648 -0.09
101.0598 C5H9O2+ 2 101.0597 0.8
103.0542 C8H7+ 2 103.0542 -0.52
104.0495 C7H6N+ 3 104.0495 0.06
105.0448 C6H5N2+ 2 105.0447 0.41
105.0696 C8H9+ 2 105.0699 -2.26
106.0651 C7H8N+ 3 106.0651 0.06
109.0448 C7H6F+ 1 109.0448 0.12
115.0542 C9H7+ 2 115.0542 0.12
116.0495 C8H6N+ 3 116.0495 0.64
116.0624 C9H8+ 2 116.0621 3.04
117.0573 C8H7N+ 3 117.0573 -0.12
117.07 C9H9+ 2 117.0699 0.64
120.0445 C7H6NO+ 3 120.0444 0.57
121.0448 C8H6F+ 1 121.0448 -0.01
122.0401 C7H5FN+ 1 122.0401 0.11
124.0565 C7H7FN+ 1 124.0557 6.38
124.0759 C7H10NO+ 3 124.0757 1.67
127.0541 C10H7+ 2 127.0542 -1.22
128.0495 C9H6N+ 3 128.0495 0.56
128.062 C10H8+ 2 128.0621 -0.17
129.0449 C8H5N2+ 3 129.0447 1.31
129.0699 C10H9+ 2 129.0699 -0.03
130.0651 C9H8N+ 3 130.0651 -0.22
132.0446 C8H6NO+ 3 132.0444 1.86
133.0448 C9H6F+ 1 133.0448 0.1
134.0402 C8H5FN+ 1 134.0401 1.17
134.0528 C9H7F+ 1 134.0526 1.6
134.06 C8H8NO+ 3 134.06 -0.29
135.0479 C8H6FN+ 1 135.0479 0.05
135.0606 C9H8F+ 1 135.0605 0.71
136.0559 C8H7FN+ 1 136.0557 1.42
140.05 C10H6N+ 3 140.0495 3.9
141.0701 C11H9+ 2 141.0699 1.38
142.0652 C10H8N+ 3 142.0651 0.23
142.0779 C11H10+ 2 142.0777 1.5
143.0493 C10H7O+ 2 143.0491 1.36
143.0727 C10H9N+ 3 143.073 -1.46
143.0858 C11H11+ 2 143.0855 2.04
145.0447 C10H6F+ 1 145.0448 -0.85
145.0648 C10H9O+ 2 145.0648 0.22
146.0527 C10H7F+ 1 146.0526 0.53
146.0601 C9H8NO+ 3 146.06 0.25
147.0605 C10H8F+ 1 147.0605 0.34
148.0559 C9H7FN+ 1 148.0557 1.1
152.0499 C11H6N+ 3 152.0495 2.6
152.0622 C12H8+ 2 152.0621 0.77
153.0571 C11H7N+ 3 153.0573 -0.99
153.0699 C12H9+ 2 153.0699 0.19
154.0652 C11H8N+ 3 154.0651 0.33
155.0604 C10H7N2+ 3 155.0604 -0.03
155.073 C11H9N+ 3 155.073 0.35
155.0854 C12H11+ 2 155.0855 -0.66
156.0809 C11H10N+ 3 156.0808 0.76
159.0607 C11H8F+ 1 159.0605 1.69
160.056 C10H7FN+ 1 160.0557 2.1
160.0685 C11H9F+ 1 160.0683 1.41
160.0756 C10H10NO+ 3 160.0757 -0.56
161.0634 C10H8FN+ 1 161.0635 -0.93
163.055 C10H8FO+ 2 163.0554 -2.06
164.0507 C9H7FNO+ 2 164.0506 0.69
165.0696 C13H9+ 2 165.0699 -1.54
166.0652 C12H8N+ 3 166.0651 0.43
167.0729 C12H9N+ 3 167.073 -0.28
168.0811 C12H10N+ 3 168.0808 1.82
169.0647 C12H9O+ 2 169.0648 -0.57
170.053 C12H7F+ 1 170.0526 2.04
170.0598 C11H8NO+ 4 170.06 -1.43
171.0481 C11H6FN+ 1 171.0479 1.43
171.0607 C12H8F+ 1 171.0605 1.68
172.0557 C11H7FN+ 1 172.0557 -0.07
172.0755 C11H10NO+ 4 172.0757 -1.29
173.051 C10H6FN2+ 1 173.051 0.41
173.0639 C11H8FN+ 1 173.0635 2.15
174.0713 C11H9FN+ 1 174.0714 -0.21
177.0704 C14H9+ 2 177.0699 2.8
178.0656 C13H8N+ 3 178.0651 2.81
178.0777 C14H10+ 2 178.0777 0.23
179.0854 C14H11+ 2 179.0855 -0.44
180.0563 C13H8O+ 3 180.057 -3.93
180.0808 C13H10N+ 3 180.0808 0.27
181.0887 C13H11N+ 3 181.0886 0.71
182.0964 C13H12N+ 4 182.0964 0.05
183.0607 C13H8F+ 1 183.0605 1.42
184.0557 C12H7FN+ 2 184.0557 0.12
185.0633 C12H8FN+ 2 185.0635 -1.35
185.0763 C13H10F+ 1 185.0761 1.2
186.0709 C12H9FN+ 2 186.0714 -2.39
189.0702 C15H9+ 2 189.0699 1.85
190.0663 C11H9FNO+ 3 190.0663 0.12
191.0734 C14H9N+ 3 191.073 2.45
191.0857 C15H11+ 2 191.0855 0.76
192.0808 C14H10N+ 4 192.0808 0.08
194.0967 C14H12N+ 3 194.0964 1.3
196.0685 C14H9F+ 1 196.0683 0.96
197.0764 C14H10F+ 1 197.0761 1.52
198.0715 C13H9FN+ 2 198.0714 0.71
199.0798 C13H10FN+ 1 199.0792 2.95
200.0874 C13H11FN+ 1 200.087 2.05
202.0777 C16H10+ 3 202.0777 0.06
203.0856 C16H11+ 3 203.0855 0.31
204.0806 C15H10N+ 4 204.0808 -0.92
206.097 C15H12N+ 3 206.0964 2.55
207.0607 C15H8F+ 1 207.0605 0.96
208.0679 C15H9F+ 1 208.0683 -1.74
209.0762 C15H10F+ 1 209.0761 0.42
210.0714 C14H9FN+ 2 210.0714 0.31
210.0834 C15H11F+ 1 210.0839 -2.75
211.0798 C14H10FN+ 1 211.0792 3.01
211.0906 C15H12F+ 2 211.0918 -5.32
212.0871 C14H11FN+ 2 212.087 0.65
213.0701 C17H9+ 3 213.0699 0.98
215.0855 C17H11+ 3 215.0855 -0.11
217.0888 C16H11N+ 4 217.0886 0.8
218.0964 C16H12N+ 4 218.0964 -0.08
219.0807 C16H11O+ 3 219.0804 1.29
220.0681 C16H9F+ 1 220.0683 -0.71
221.0761 C16H10F+ 1 221.0761 -0.05
222.0714 C15H9FN+ 2 222.0714 0.4
222.084 C16H11F+ 1 222.0839 0.39
223.0794 C15H10FN+ 2 223.0792 1.11
223.0918 C16H12F+ 1 223.0918 0.07
224.0875 C15H11FN+ 2 224.087 2.08
226.0783 C18H10+ 2 226.0777 2.47
227.0734 C17H9N+ 4 227.073 2.03
227.0856 C18H11+ 3 227.0855 0.41
228.081 C17H10N+ 4 228.0808 1.11
229.0765 C16H9N2+ 4 229.076 2.21
229.0886 C17H11N+ 4 229.0886 -0.2
229.1005 C18H13+ 4 229.1012 -2.87
230.0966 C17H12N+ 4 230.0964 0.69
233.0762 C17H10F+ 1 233.0761 0.44
234.0714 C16H9FN+ 2 234.0714 0.29
234.0841 C17H11F+ 1 234.0839 0.53
235.0793 C16H10FN+ 2 235.0792 0.44
236.087 C16H11FN+ 2 236.087 0.01
237.0714 C16H10FO+ 2 237.071 1.67
237.095 C16H12FN+ 2 237.0948 0.55
238.1027 C16H13FN+ 2 238.1027 0.38
239.0854 C19H11+ 3 239.0855 -0.67
241.0886 C18H11N+ 4 241.0886 -0.1
242.0963 C18H12N+ 4 242.0964 -0.58
243.1047 C18H13N+ 4 243.1043 1.83
246.0726 C17H9FN+ 2 246.0714 5.25
246.0836 C18H11F+ 1 246.0839 -1.33
247.0666 C16H8FN2+ 2 247.0666 -0.17
247.0793 C17H10FN+ 2 247.0792 0.68
247.0915 C18H12F+ 1 247.0918 -0.93
248.0871 C17H11FN+ 2 248.087 0.33
249.0949 C17H12FN+ 2 249.0948 0.29
250.1027 C17H13FN+ 2 250.1027 0.07
251.1109 C17H14FN+ 2 251.1105 1.49
252.1188 C17H15FN+ 2 252.1183 2.11
254.0962 C19H12N+ 4 254.0964 -1.02
255.104 C19H13N+ 4 255.1043 -0.81
256.1125 C19H14N+ 4 256.1121 1.83
257.0763 C19H10F+ 1 257.0761 0.73
258.0843 C19H11F+ 1 258.0839 1.28
259.0789 C18H10FN+ 3 259.0792 -1.11
259.0921 C19H12F+ 1 259.0918 1.48
260.0869 C18H11FN+ 3 260.087 -0.43
260.1007 C19H13F+ 2 260.0996 4.48
261.0949 C18H12FN+ 3 261.0948 0.11
262.1027 C18H13FN+ 3 262.1027 0.19
263.0743 C17H10FNO+ 3 263.0741 0.88
263.1103 C18H14FN+ 3 263.1105 -0.66
264.0821 C17H11FNO+ 3 264.0819 0.73
264.1184 C18H15FN+ 3 264.1183 0.35
270.0843 C20H11F+ 1 270.0839 1.45
272.0866 C19H11FN+ 3 272.087 -1.65
274.1026 C19H13FN+ 3 274.1027 -0.04
275.0745 C18H10FNO+ 3 275.0741 1.39
275.1106 C19H14FN+ 3 275.1105 0.48
276.0825 C18H11FNO+ 3 276.0819 2.13
276.1183 C19H15FN+ 3 276.1183 0.11
277.0885 C21H11N+ 4 277.0886 -0.51
277.1264 C19H16FN+ 3 277.1261 1.06
278.0979 C18H13FNO+ 4 278.0976 1.05
278.1344 C19H17FN+ 2 278.134 1.68
281.0844 C17H12FNO2+ 4 281.0847 -0.78
285.0939 C20H12FN+ 3 285.0948 -3.33
285.109 C21H14F+ 3 285.1074 5.65
286.1026 C20H13FN+ 3 286.1027 -0.16
287.1107 C20H14FN+ 3 287.1105 0.66
288.1185 C20H15FN+ 3 288.1183 0.62
289.1264 C20H16FN+ 3 289.1261 1.11
290.0982 C19H13FNO+ 4 290.0976 2.15
290.1339 C20H17FN+ 3 290.134 -0.19
291.1049 C19H14FNO+ 4 291.1054 -1.77
292.1498 C20H19FN+ 3 292.1496 0.57
298.102 C21H13FN+ 3 298.1027 -2.32
299.1106 C21H14FN+ 3 299.1105 0.5
300.118 C21H15FN+ 3 300.1183 -0.85
301.1264 C21H16FN+ 4 301.1261 0.84
302.0986 C20H13FNO+ 4 302.0976 3.25
302.1342 C21H17FN+ 4 302.134 0.7
303.1425 C21H18FN+ 4 303.1418 2.27
304.1129 C20H15FNO+ 4 304.1132 -1.06
304.1495 C21H19FN+ 3 304.1496 -0.18
306.129 C20H17FNO+ 5 306.1289 0.47
316.1499 C22H19FN+ 4 316.1496 0.95
318.1289 C21H17FNO+ 5 318.1289 0.04
318.1649 C22H21FN+ 3 318.1653 -1.04
320.108 C20H15FNO2+ 4 320.1081 -0.29
362.1555 C23H21FNO2+ 4 362.1551 1.12
PK$NUM_PEAK: 235
PK$PEAK: m/z int. rel.int.
51.023 4094.7 3
53.0023 8829.9 8
53.0386 58502.1 54
55.0178 15316.1 14
55.0542 71858.6 67
57.0335 44810.5 42
59.0492 14364.6 13
61.0285 6604.2 6
65.0386 42918.9 40
67.0543 18569.5 17
68.9972 6658.8 6
69.0335 44163.2 41
69.0698 9661.4 9
71.0127 43775.8 41
71.0491 42678.9 40
73.0284 12385.7 11
77.0386 17579.2 16
79.0542 119976.9 112
80.0495 11781.9 11
81.0337 8847.4 8
81.0699 6180.7 5
83.0491 102955.3 96
89.0234 9829.2 9
89.0387 3132.9 2
91.0543 64484 60
92.0495 193384.3 181
94.0414 4937.5 4
94.065 7317.3 6
95.0492 162382.8 152
97.0285 25587 24
97.0648 11999.1 11
101.0598 21161.4 19
103.0542 48149.8 45
104.0495 123586.5 116
105.0448 62994.6 59
105.0696 5613 5
106.0651 16055.2 15
109.0448 81029.7 76
115.0542 185675 174
116.0495 15651 14
116.0624 6642 6
117.0573 79969.9 75
117.07 8984 8
120.0445 37426.1 35
121.0448 33709.7 31
122.0401 131850 123
124.0565 3319.2 3
124.0759 7330.7 6
127.0541 17593.2 16
128.0495 15669.3 14
128.062 73261.5 68
129.0449 5009.9 4
129.0699 87530.7 82
130.0651 33134.7 31
132.0446 12807.5 12
133.0448 149083.8 140
134.0402 10707.8 10
134.0528 6135.4 5
134.06 3875.7 3
135.0479 40318.2 37
135.0606 5375.3 5
136.0559 4475.1 4
140.05 7911.2 7
141.0701 16634.8 15
142.0652 14660.1 13
142.0779 4446.5 4
143.0493 4928.4 4
143.0727 21476 20
143.0858 4326.6 4
145.0447 4962.5 4
145.0648 59887.2 56
146.0527 34266.5 32
146.0601 24840.7 23
147.0605 44367 41
148.0559 32701.9 30
152.0499 5759.9 5
152.0622 17356.2 16
153.0571 6319.9 5
153.0699 45242.7 42
154.0652 176215.5 165
155.0604 94810.2 89
155.073 8327.9 7
155.0854 11485 10
156.0809 14375.8 13
159.0607 12932.3 12
160.056 14869 13
160.0685 3171.3 2
160.0756 6427.7 6
161.0634 13568.7 12
163.055 18300.8 17
164.0507 12563 11
165.0696 19695.6 18
166.0652 9852.8 9
167.0729 31017.1 29
168.0811 8186.1 7
169.0647 4027.3 3
170.053 5113.5 4
170.0598 15919.7 14
171.0481 6663.4 6
171.0607 15290.7 14
172.0557 114534.9 107
172.0755 32939.5 30
173.051 38980.7 36
173.0639 8408.6 7
174.0713 13323 12
177.0704 8162.3 7
178.0656 10611.7 9
178.0777 5146.6 4
179.0854 5469.9 5
180.0563 6602.9 6
180.0808 42162.8 39
181.0887 7418.5 6
182.0964 9203.8 8
183.0607 28707.9 26
184.0557 3931.5 3
185.0633 22872 21
185.0763 4631.7 4
186.0709 3809.5 3
189.0702 13391.8 12
190.0663 19695.1 18
191.0734 3155 2
191.0857 4825.4 4
192.0808 8205 7
194.0967 6087 5
196.0685 27058.8 25
197.0764 7465.7 7
198.0715 33802.7 31
199.0798 6153.8 5
200.0874 13846.7 13
202.0777 121205 113
203.0856 156060.7 146
204.0806 6414 6
206.097 6259.9 5
207.0607 10859.5 10
208.0679 22892.4 21
209.0762 190399.4 178
210.0714 4834.9 4
210.0834 5011.5 4
211.0798 14873.5 13
211.0906 4089.3 3
212.0871 3426.6 3
213.0701 2752 2
215.0855 9595.8 9
217.0888 40128.3 37
218.0964 29299.9 27
219.0807 5925.8 5
220.0681 52685.9 49
221.0761 78491.2 73
222.0714 69195.4 65
222.084 55498.4 52
223.0794 17743.7 16
223.0918 49650.2 46
224.0875 10138.4 9
226.0783 3506.1 3
227.0734 5531.9 5
227.0856 4376.3 4
228.081 23379.7 21
229.0765 5504.4 5
229.0886 15724.6 14
229.1005 5760.4 5
230.0966 159293.7 149
233.0762 407165.2 382
234.0714 15245.6 14
234.0841 33181.3 31
235.0793 461658.8 433
236.087 79051.7 74
237.0714 12774.6 12
237.095 93462.7 87
238.1027 85665.4 80
239.0854 11174.7 10
241.0886 10943.6 10
242.0963 11727.4 11
243.1047 4554.1 4
246.0726 15439.2 14
246.0836 18360.9 17
247.0666 4070.1 3
247.0793 9745.2 9
247.0915 14777.9 13
248.0871 697826.3 655
249.0949 347018.1 326
250.1027 1063205 999
251.1109 6040.9 5
252.1188 14671.5 13
254.0962 6806.8 6
255.104 4921.1 4
256.1125 9991.1 9
257.0763 9417.2 8
258.0843 8636.8 8
259.0789 11772.3 11
259.0921 29436.5 27
260.0869 51052.4 47
260.1007 4791.7 4
261.0949 188756.8 177
262.1027 198259.4 186
263.0743 6498.6 6
263.1103 40506.4 38
264.0821 69951 65
264.1184 73632.8 69
270.0843 6316.9 5
272.0866 19573.3 18
274.1026 149462.2 140
275.0745 5975.3 5
275.1106 45799 43
276.0825 75687.7 71
276.1183 509181.7 478
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362.1555 6822.6 6
//
