ACCESSION: MSBNK-Athens_Univ-AU221208
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 20 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 405.2676
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$SPLASH: splash10-000b-0690000000-915c0044972ef3aa39a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0863 C9H11+ 1 119.0855 6.18
121.1013 C9H13+ 1 121.1012 1.41
125.0601 C7H9O2+ 1 125.0597 3.08
128.063 C10H8+ 1 128.0621 7.56
131.0864 C10H11+ 1 131.0855 6.72
133.1018 C10H13+ 1 133.1012 4.54
135.1177 C10H15+ 1 135.1168 6.83
143.0711 C7H11O3+ 1 143.0703 5.7
143.0862 C11H11+ 1 143.0855 4.66
144.0906 C10[13]CH11+ 1 144.0894 7.94
145.1014 C11H13+ 1 145.1012 1.5
146.1053 C10[13]CH13+ 1 146.1051 1.57
147.1175 C11H15+ 1 147.1168 4.49
151.0767 C9H11O2+ 1 151.0754 8.77
155.0857 C12H11+ 1 155.0855 0.93
157.1019 C12H13+ 1 157.1012 4.71
158.1067 C11[13]CH13+ 1 158.1051 9.98
159.1176 C12H15+ 1 159.1168 4.64
160.1215 C11[13]CH15+ 1 160.1207 5.02
161.1326 C12H17+ 1 161.1325 0.58
163.1119 C11H15O+ 1 163.1117 1.21
165.0913 C10H13O2+ 1 165.091 1.63
169.1025 C13H13+ 1 169.1012 7.68
170.1064 C12[13]CH13+ 1 170.1051 8.02
171.1173 C13H15+ 1 171.1168 2.51
172.1211 C12[13]CH15+ 1 172.1207 1.9
173.1335 C13H17+ 1 173.1325 5.79
174.1365 C12[13]CH17+ 1 174.1364 0.8
181.1028 C14H13+ 2 181.1012 9.17
183.118 C14H15+ 1 183.1168 6.39
185.1338 C14H17+ 2 185.1325 7.32
187.1104 C13H15O+ 1 187.1117 -7.36
189.093 C12H13O2+ 1 189.091 10.33
191.1079 C12H15O2+ 1 191.1067 6.5
192.1109 C11[13]CH15O2+ 1 192.1106 1.69
193.1021 C15H13+ 1 193.1012 4.53
193.1241 C12H17O2+ 1 193.1223 9.16
195.1221 C8H19O5+ 1 195.1227 -3.09
197.134 C15H17+ 2 197.1325 7.89
198.136 C15H18+ 1 198.1403 -21.95
199.1495 C15H19+ 2 199.1481 7.12
200.1525 C14[13]CH19+ 1 200.152 2.15
201.1651 C15H21+ 2 201.1638 6.5
202.1681 C15H22+ 1 202.1716 -17.38
203.1081 C13H15O2+ 1 203.1067 7.23
203.1782 C14[13]CH22+ 1 203.1755 13.36
205.1232 C13H17O2+ 1 205.1223 4.57
207.1178 C16H15+ 2 207.1168 4.68
209.1182 C12H17O3+ 1 209.1172 4.75
210.1268 C12H18O3+ 1 210.125 8.21
211.1127 C15H15O+ 1 211.1117 4.54
211.1495 C16H19+ 2 211.1481 6.34
212.155 C16H20+ 1 212.156 -4.66
213.1653 C16H21+ 2 213.1638 7.34
215.1096 C14H15O2+ 1 215.1067 13.75
215.1805 C16H23+ 2 215.1794 4.91
216.1847 C15[13]CH23+ 1 216.1833 6.43
221.1339 C17H17+ 2 221.1325 6.39
221.1744 C11H25O4+ 1 221.1747 -1.54
223.1501 C17H19+ 2 223.1481 8.79
224.1526 C16[13]CH19+ 1 224.152 2.32
225.1655 C17H21+ 2 225.1638 7.57
226.1685 C16[13]CH21+ 1 226.1677 3.44
227.1714 C15[13]C2H21+ 1 227.171 1.78
229.1242 C15H17O2+ 1 229.1223 8.23
239.1449 C17H19O+ 1 239.143 7.92
239.1811 C18H23+ 2 239.1794 6.97
240.1844 C17[13]CH23+ 1 240.1833 4.51
241.1611 C17H21O+ 1 241.1587 9.86
241.1953 C18H25+ 2 241.1951 1.12
243.1759 C17H23O+ 1 243.1743 6.61
244.1793 C16[13]CH23O+ 1 244.1782 4.5
247.1339 C15H19O3+ 1 247.1329 4.36
249.1655 C19H21+ 2 249.1638 7.04
250.1691 C18[13]CH21+ 1 250.1677 5.63
251.1723 C18[13]CH22+ 1 251.1755 -12.57
257.1556 C17H21O2+ 1 257.1536 7.88
257.1912 C18H25O+ 1 257.19 4.57
267.1762 C19H23O+ 1 267.1743 7.05
268.1796 C18[13]CH23O+ 1 268.1782 4.92
269.1825 C18[13]CH24O+ 1 269.1861 -13.08
285.1874 C19H25O2+ 1 285.1849 8.58
286.1908 C19H26O2+ 1 286.1927 -6.85
287.1952 C18[13]CH26O2+ 1 287.1966 -4.9
303.1982 C19H27O3+ 1 303.1955 9.15
304.2016 C18[13]CH27O3+ 1 304.1994 7.16
305.2031 C18[13]CH28O3+ 1 305.2072 -13.52
321.2084 C19H29O4+ 1 321.206 7.3
405.2655 C24H37O5+ 1 405.2636 4.88
406.2672 C23[13]CH37O5+ 1 406.2675 -0.6
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
119.0863 1280 8
121.1013 1868 13
125.0601 2380 16
128.063 800 5
131.0864 4092 28
133.1018 2060 14
135.1177 1244 8
143.0711 4884 34
143.0862 5720 39
144.0906 736 5
145.1014 8484 59
146.1053 944 6
147.1175 1912 13
151.0767 1056 7
155.0857 1080 7
157.1019 6784 47
158.1067 1292 9
159.1176 18384 128
160.1215 2992 20
161.1326 1556 10
163.1119 1360 9
165.0913 1056 7
169.1025 6852 47
170.1064 1068 7
171.1173 13828 96
172.1211 2056 14
173.1335 77884 544
174.1365 10188 71
181.1028 1196 8
183.118 3464 24
185.1338 5116 35
187.1104 720 5
189.093 1516 10
191.1079 7244 50
192.1109 1100 7
193.1021 936 6
193.1241 888 6
195.1221 1632 11
197.134 3940 27
198.136 1028 7
199.1495 142888 999
200.1525 18656 130
201.1651 36388 254
202.1681 6016 42
203.1081 1628 11
203.1782 832 5
205.1232 3028 21
207.1178 1544 10
209.1182 4648 32
210.1268 756 5
211.1127 1176 8
211.1495 2648 18
212.155 816 5
213.1653 1180 8
215.1096 728 5
215.1805 3964 27
216.1847 888 6
221.1339 824 5
221.1744 1008 7
223.1501 14316 100
224.1526 2600 18
225.1655 76896 537
226.1685 14948 104
227.1714 748 5
229.1242 3904 27
239.1449 1316 9
239.1811 20652 144
240.1844 4304 30
241.1611 852 5
241.1953 1376 9
243.1759 82076 573
244.1793 14232 99
247.1339 956 6
249.1655 25324 177
250.1691 6496 45
251.1723 944 6
257.1556 1392 9
257.1912 1064 7
267.1762 40808 285
268.1796 9016 63
269.1825 1016 7
285.1874 93740 655
286.1908 18500 129
287.1952 2208 15
303.1982 30392 212
304.2016 6200 43
305.2031 964 6
321.2084 1124 7
405.2655 6220 43
406.2672 1576 11
//
