ACCESSION: MSBNK-Athens_Univ-AU221203
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG
C07074
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.177 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 405.2662
MS$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: splash10-0092-0970000000-029f3798d63ab95ed321
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0847 C9H11+ 1 119.0855 -7.03
121.1007 C9H13+ 1 121.1012 -4.18
128.0629 C10H8+ 1 128.0621 6.54
129.0684 C10H9+ 1 129.0699 -11.53
131.0855 C10H11+ 1 131.0855 -0.12
133.1015 C10H13+ 1 133.1012 2.41
135.1172 C10H15+ 1 135.1168 2.65
142.0762 C11H10+ 1 142.0777 -10.27
143.0859 C11H11+ 1 143.0855 2.46
145.1011 C11H13+ 1 145.1012 -0.2
147.1173 C11H15+ 1 147.1168 3.27
149.0963 C10H13O+ 1 149.0961 1.59
155.0848 C12H11+ 1 155.0855 -4.72
156.0932 C12H12+ 1 156.0934 -1.03
157.1016 C12H13+ 1 157.1012 2.96
159.1168 C12H15+ 1 159.1168 -0.18
160.121 C12H16+ 1 160.1247 -22.98
161.1326 C12H17+ 1 161.1325 0.87
163.0757 C10H11O2+ 1 163.0754 2.41
163.1111 C11H15O+ 1 163.1117 -3.77
169.1021 C13H13+ 1 169.1012 5.48
170.1049 C13H14+ 1 170.109 -24.12
171.1175 C13H15+ 1 171.1168 3.99
172.1206 C13H16+ 1 172.1247 -23.27
173.1327 C13H17+ 1 173.1325 1.51
174.1363 C12[13]CH17+ 1 174.1364 -0.55
181.1019 C14H13+ 1 181.1012 4.22
183.1167 C14H15+ 1 183.1168 -0.83
185.1327 C14H17+ 1 185.1325 1.21
187.1145 C13H15O+ 1 187.1117 14.84
191.1087 C12H15O2+ 1 191.1067 10.67
192.1121 C12H16O2+ 1 192.1145 -12.57
193.0653 C14H9O+ 1 193.0648 2.86
193.1018 C15H13+ 1 193.1012 2.99
195.1166 C15H15+ 1 195.1168 -1.34
197.1327 C15H17+ 1 197.1325 1.28
198.1387 C15H18+ 1 198.1403 -8.33
199.1484 C15H19+ 1 199.1481 1.41
200.1521 C14[13]CH19+ 1 200.152 0.51
201.1639 C15H21+ 1 201.1638 0.71
202.1687 C15H22+ 1 202.1716 -14.27
205.1235 C13H17O2+ 1 205.1223 5.97
207.1164 C16H15+ 1 207.1168 -2.23
208.1244 C16H16+ 1 208.1247 -1.09
211.1118 C15H15O+ 1 211.1117 0.5
211.1491 C16H19+ 2 211.1481 4.55
213.1649 C16H21+ 2 213.1638 5.21
215.1793 C16H23+ 1 215.1794 -0.36
216.1826 C16H24+ 1 216.1873 -21.71
217.1253 C14H17O2+ 1 217.1223 13.84
220.1246 C17H16+ 1 220.1247 -0.36
221.1355 C10H21O5+ 2 221.1384 -12.73
223.0647 C11H11O5+ 1 223.0601 20.56
223.1482 C17H19+ 1 223.1481 0.12
224.1523 C17H20+ 1 224.156 -16.24
225.164 C17H21+ 1 225.1638 0.92
226.1668 C16[13]CH21+ 1 226.1677 -3.79
229.1232 C15H17O2+ 1 229.1223 3.82
230.1257 C15H18O2+ 1 230.1301 -19.13
234.1432 C18H18+ 2 234.1403 12.31
239.145 C17H19O+ 1 239.143 8.11
239.1795 C18H23+ 2 239.1794 0.18
240.1835 C18H24+ 1 240.1873 -15.76
243.1397 C16H19O2+ 1 243.138 7.35
243.1748 C17H23O+ 1 243.1743 2
244.1786 C17H24O+ 1 244.1822 -14.48
249.1642 C19H21+ 2 249.1638 1.84
250.1678 C19H22+ 1 250.1716 -15.26
267.1749 C19H23O+ 1 267.1743 2.11
268.1786 C19H24O+ 1 268.1822 -13.25
285.1859 C19H25O2+ 1 285.1849 3.55
286.1905 C19H26O2+ 1 286.1927 -7.77
303.1969 C19H27O3+ 1 303.1955 4.82
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
119.0847 848 42
121.1007 364 18
128.0629 688 34
129.0684 600 29
131.0855 1944 97
133.1015 920 45
135.1172 404 20
142.0762 384 19
143.0859 3552 177
145.1011 3272 163
147.1173 832 41
149.0963 316 15
155.0848 1256 62
156.0932 356 17
157.1016 3140 156
159.1168 5344 267
160.121 936 46
161.1326 456 22
163.0757 376 18
163.1111 540 26
169.1021 2728 136
170.1049 600 29
171.1175 4320 215
172.1206 1360 67
173.1327 14292 714
174.1363 1976 98
181.1019 468 23
183.1167 1580 78
185.1327 1444 72
187.1145 404 20
191.1087 1556 77
192.1121 304 15
193.0653 348 17
193.1018 492 24
195.1166 528 26
197.1327 2256 112
198.1387 540 26
199.1484 19988 999
200.1521 3600 179
201.1639 4304 215
202.1687 936 46
205.1235 920 45
207.1164 1280 63
208.1244 328 16
211.1118 668 33
211.1491 1244 62
213.1649 320 15
215.1793 880 43
216.1826 476 23
217.1253 348 17
220.1246 324 16
221.1355 336 16
223.0647 1108 55
223.1482 3020 150
224.1523 948 47
225.164 11936 596
226.1668 3376 168
229.1232 852 42
230.1257 352 17
234.1432 304 15
239.145 424 21
239.1795 2940 146
240.1835 824 41
243.1397 368 18
243.1748 5916 295
244.1786 1568 78
249.1642 3628 181
250.1678 1156 57
267.1749 2996 149
268.1786 884 44
285.1859 4404 220
286.1905 1104 55
303.1969 928 46
//
