ACCESSION: MSBNK-Athens_Univ-AU221210
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2212
CH$NAME: Lovastatin
CH$NAME: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H36O5
CH$EXACT_MASS: 404.2562743
CH$SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
CH$IUPAC: InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
CH$LINK: CAS
75330-75-5
CH$LINK: CHEBI
40303
CH$LINK: PUBCHEM
CID:53232
CH$LINK: INCHIKEY
PCZOHLXUXFIOCF-BXMDZJJMSA-N
CH$LINK: CHEMSPIDER
48085
CH$LINK: COMPTOX
DTXSID5020784
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.428 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 405.2673
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0592-0920000000-fce26a68df47a5b1cba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.055 C9H7+ 1 115.0542 6.76
116.0621 C9H8+ 1 116.0621 0.76
117.0708 C9H9+ 1 117.0699 8.23
119.0861 C9H11+ 1 119.0855 4.76
120.0904 C9H12+ 1 120.0934 -24.25
121.102 C9H13+ 1 121.1012 6.87
125.0593 C7H9O2+ 1 125.0597 -3.01
128.0628 C10H8+ 1 128.0621 6.16
129.0705 C10H9+ 1 129.0699 4.7
130.0768 C10H10+ 1 130.0777 -7.29
131.0859 C10H11+ 1 131.0855 3.1
132.0895 C9[13]CH11+ 1 132.0894 0.45
133.0644 C9H9O+ 1 133.0648 -2.87
133.1016 C10H13+ 1 133.1012 3.15
134.1067 C9[13]CH13+ 1 134.1051 11.73
135.0809 C9H11O+ 1 135.0804 3.42
135.1178 C10H15+ 1 135.1168 7.51
141.071 C11H9+ 1 141.0699 7.67
142.0781 C11H10+ 1 142.0777 2.88
143.086 C11H11+ 1 143.0855 3.08
144.0917 C10[13]CH11+ 1 144.0894 15.85
145.1017 C11H13+ 1 145.1012 3.82
146.1055 C10[13]CH13+ 1 146.1051 2.76
147.0812 C10H11O+ 1 147.0804 4.96
147.1176 C11H15+ 1 147.1168 4.99
149.0962 C10H13O+ 1 149.0961 0.6
151.0768 C9H11O2+ 1 151.0754 9.68
153.0707 C12H9+ 1 153.0699 5.09
154.0793 C12H10+ 1 154.0777 10.21
155.0864 C12H11+ 1 155.0855 5.86
156.0931 C12H12+ 1 156.0934 -1.36
157.1018 C12H13+ 1 157.1012 4.13
158.1088 C12H14+ 1 158.109 -1.54
159.1176 C12H15+ 1 159.1168 4.7
160.1215 C11[13]CH15+ 1 160.1207 4.71
161.0969 C11H13O+ 1 161.0961 4.87
161.1332 C12H17+ 1 161.1325 4.48
163.0753 C10H11O2+ 1 163.0754 -0.62
163.1118 C11H15O+ 1 163.1117 0.09
165.0918 C10H13O2+ 1 165.091 4.88
167.0868 C13H11+ 1 167.0855 7.66
168.0943 C13H12+ 1 168.0934 5.7
169.1018 C13H13+ 1 169.1012 3.68
170.1071 C12[13]CH13+ 1 170.1051 12.04
171.1177 C13H15+ 1 171.1168 5.07
172.1211 C12[13]CH15+ 1 172.1207 1.87
173.1334 C13H17+ 1 173.1325 5.49
174.1367 C12[13]CH17+ 1 174.1364 1.8
175.1134 C12H15O+ 1 175.1117 9.57
177.0918 C11H13O2+ 1 177.091 4.27
177.1274 C12H17O+ 1 177.1274 0.14
179.0851 C14H11+ 1 179.0855 -2.34
181.1026 C14H13+ 2 181.1012 7.59
182.1082 C14H14+ 1 182.109 -4.45
183.1176 C14H15+ 1 183.1168 4.4
184.122 C13[13]CH15+ 1 184.1207 7.05
185.1334 C14H17+ 1 185.1325 5.07
186.1378 C13[13]CH17+ 1 186.1364 7.5
187.1118 C13H15O+ 1 187.1117 0.26
187.1475 C14H19+ 1 187.1481 -3.26
189.0911 C12H13O2+ 1 189.091 0.73
191.1083 C12H15O2+ 1 191.1067 8.86
192.0958 C15H12+ 2 192.0934 12.84
192.1113 C11[13]CH15O2+ 1 192.1106 3.83
193.1025 C15H13+ 2 193.1012 6.95
194.1088 C15H14+ 1 194.109 -0.88
195.1183 C15H15+ 2 195.1168 7.65
196.1251 C15H16+ 1 196.1247 2.46
197.1335 C15H17+ 2 197.1325 4.97
198.1379 C14[13]CH17+ 1 198.1364 7.66
199.1495 C15H19+ 2 199.1481 7
200.1528 C14[13]CH19+ 1 200.152 4.07
201.1647 C15H21+ 2 201.1638 4.76
202.169 C14[13]CH21+ 1 202.1677 6.68
203.108 C13H15O2+ 1 203.1067 6.73
205.101 C16H13+ 1 205.1012 -0.9
205.1234 C13H17O2+ 1 205.1223 5.45
206.1098 C16H14+ 2 206.109 3.89
206.127 C13H18O2+ 1 206.1301 -15.21
207.1176 C16H15+ 2 207.1168 3.67
208.1237 C16H16+ 1 208.1247 -4.46
209.1335 C16H17+ 2 209.1325 4.93
210.1413 C16H18+ 2 210.1403 4.81
211.1122 C15H15O+ 1 211.1117 2.37
211.1486 C16H19+ 1 211.1481 2.45
212.1195 C14[13]CH15O+ 1 212.1156 18.31
212.1553 C15[13]CH19+ 1 212.152 15.34
213.1288 C15H17O+ 1 213.1274 6.42
213.1649 C16H21+ 2 213.1638 5.04
215.1073 C14H15O2+ 1 215.1067 3.11
215.181 C16H23+ 2 215.1794 7.33
217.1247 C14H17O2+ 1 217.1223 11.09
219.1182 C17H15+ 2 219.1168 6.42
220.1261 C17H16+ 2 220.1247 6.45
221.1337 C17H17+ 2 221.1325 5.42
223.1495 C17H19+ 2 223.1481 5.96
224.1538 C16[13]CH19+ 1 224.152 8.04
225.165 C17H21+ 2 225.1638 5.36
226.1685 C16[13]CH21+ 1 226.1677 3.72
229.1238 C15H17O2+ 1 229.1223 6.58
230.1268 C14[13]CH17O2+ 1 230.1262 2.47
234.1414 C18H18+ 2 234.1403 4.8
235.1439 C18H19+ 1 235.1481 -17.81
239.1453 C17H19O+ 1 239.143 9.28
239.1805 C18H23+ 2 239.1794 4.31
240.1843 C17[13]CH23+ 1 240.1833 3.93
241.1947 C18H25+ 1 241.1951 -1.4
243.1394 C16H19O2+ 1 243.138 5.88
243.1758 C17H23O+ 1 243.1743 6.14
244.1798 C16[13]CH23O+ 1 244.1782 6.35
249.1656 C19H21+ 2 249.1638 7.33
250.1697 C18[13]CH21+ 1 250.1677 8.15
257.155 C17H21O2+ 1 257.1536 5.51
267.1758 C19H23O+ 1 267.1743 5.45
268.1784 C18[13]CH23O+ 1 268.1782 0.57
285.1873 C19H25O2+ 1 285.1849 8.22
286.189 C18[13]CH25O2+ 1 286.1888 0.74
405.2651 C24H37O5+ 1 405.2636 3.88
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
115.055 1620 17
116.0621 928 10
117.0708 2696 29
119.0861 5224 57
120.0904 556 6
121.102 2104 23
125.0593 692 7
128.0628 7720 84
129.0705 5492 60
130.0768 1668 18
131.0859 23968 263
132.0895 2356 25
133.0644 500 5
133.1016 5124 56
134.1067 700 7
135.0809 836 9
135.1178 884 9
141.071 3868 42
142.0781 7872 86
143.086 48280 531
144.0917 8320 91
145.1017 29236 321
146.1055 3296 36
147.0812 884 9
147.1176 2480 27
149.0962 1456 16
151.0768 1192 13
153.0707 1004 11
154.0793 1448 15
155.0864 10372 114
156.0931 6364 70
157.1018 27232 299
158.1088 12956 142
159.1176 36588 402
160.1215 5624 61
161.0969 636 7
161.1332 1392 15
163.0753 676 7
163.1118 1452 15
165.0918 1020 11
167.0868 1036 11
168.0943 1868 20
169.1018 27688 304
170.1071 4260 46
171.1177 31580 347
172.1211 5124 56
173.1334 80492 886
174.1367 11288 124
175.1134 496 5
177.0918 1244 13
177.1274 468 5
179.0851 956 10
181.1026 4628 50
182.1082 1836 20
183.1176 19180 211
184.122 4564 50
185.1334 5948 65
186.1378 1324 14
187.1118 1712 18
187.1475 668 7
189.0911 868 9
191.1083 5364 59
192.0958 1232 13
192.1113 824 9
193.1025 4092 45
194.1088 1404 15
195.1183 2632 28
196.1251 2108 23
197.1335 14976 164
198.1379 3588 39
199.1495 90756 999
200.1528 14860 163
201.1647 13884 152
202.169 1992 21
203.108 768 8
205.101 1384 15
205.1234 1560 17
206.1098 652 7
206.127 468 5
207.1176 5156 56
208.1237 1932 21
209.1335 1240 13
210.1413 2116 23
211.1122 3524 38
211.1486 5752 63
212.1195 564 6
212.1553 1344 14
213.1288 576 6
213.1649 1084 11
215.1073 608 6
215.181 2784 30
217.1247 808 8
219.1182 1480 16
220.1261 1656 18
221.1337 2412 26
223.1495 12828 141
224.1538 2716 29
225.165 51052 561
226.1685 10436 114
229.1238 3432 37
230.1268 512 5
234.1414 2220 24
235.1439 916 10
239.1453 1024 11
239.1805 5724 63
240.1843 1344 14
241.1947 492 5
243.1394 1168 12
243.1758 7996 88
244.1798 1796 19
249.1656 6876 75
250.1697 1768 19
257.155 640 7
267.1758 3012 33
268.1784 752 8
285.1873 3232 35
286.189 532 5
405.2651 1628 17
//
