ACCESSION: MSBNK-Athens_Univ-AU221209
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 1.415 min
AC$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 405.267
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$SPLASH: splash10-0092-0960000000-423823917b39c8943a9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0706 C9H9+ 1 117.0699 6.14
119.086 C9H11+ 1 119.0855 4.18
121.1015 C9H13+ 1 121.1012 2.82
125.0613 C7H9O2+ 1 125.0597 12.69
128.063 C10H8+ 1 128.0621 7.16
129.0706 C10H9+ 1 129.0699 5.38
131.0862 C10H11+ 1 131.0855 5.45
132.0894 C9[13]CH11+ 1 132.0894 -0.21
133.1022 C10H13+ 1 133.1012 7.62
135.0803 C9H11O+ 1 135.0804 -1.03
135.117 C10H15+ 1 135.1168 1.06
141.0705 C11H9+ 1 141.0699 4.41
142.0777 C11H10+ 1 142.0777 -0.02
143.0708 C7H11O3+ 1 143.0703 3.43
143.0864 C11H11+ 1 143.0855 6.28
144.091 C10[13]CH11+ 1 144.0894 11.2
145.1017 C11H13+ 1 145.1012 3.47
146.1054 C10[13]CH13+ 1 146.1051 2.3
147.1172 C11H15+ 1 147.1168 2.38
149.0963 C10H13O+ 1 149.0961 1.26
151.0763 C9H11O2+ 1 151.0754 6.57
155.0863 C12H11+ 1 155.0855 4.83
156.0931 C12H12+ 1 156.0934 -1.74
157.1017 C12H13+ 1 157.1012 3.19
158.1083 C12H14+ 1 158.109 -4.26
159.1176 C12H15+ 1 159.1168 4.78
160.1209 C11[13]CH15+ 1 160.1207 1.14
161.1334 C12H17+ 1 161.1325 5.75
163.0752 C10H11O2+ 1 163.0754 -0.65
163.1126 C11H15O+ 1 163.1117 5.05
165.0915 C10H13O2+ 1 165.091 3.04
168.0955 C13H12+ 2 168.0934 13.05
169.1018 C13H13+ 1 169.1012 3.71
170.1057 C12[13]CH13+ 1 170.1051 3.53
171.1173 C13H15+ 1 171.1168 3.03
172.1205 C12[13]CH15+ 1 172.1207 -1.6
173.1335 C13H17+ 1 173.1325 6.04
174.1365 C12[13]CH17+ 1 174.1364 0.79
175.1139 C12H15O+ 1 175.1117 12.09
177.091 C11H13O2+ 1 177.091 0.1
179.1081 C11H15O2+ 1 179.1067 7.83
181.1019 C14H13+ 1 181.1012 4.23
182.108 C14H14+ 1 182.109 -5.37
183.1176 C14H15+ 1 183.1168 4.29
184.1229 C13[13]CH15+ 1 184.1207 11.66
185.1336 C14H17+ 1 185.1325 6.19
186.1378 C13[13]CH17+ 1 186.1364 7.43
187.1125 C13H15O+ 1 187.1117 3.99
187.1486 C14H19+ 1 187.1481 2.76
189.0925 C12H13O2+ 1 189.091 8.12
191.1072 C12H15O2+ 1 191.1067 2.6
192.1121 C11[13]CH15O2+ 1 192.1106 7.94
193.102 C15H13+ 1 193.1012 4.37
194.1089 C15H14+ 1 194.109 -0.51
195.1174 C15H15+ 1 195.1168 2.95
196.1235 C15H16+ 1 196.1247 -5.68
197.1335 C15H17+ 2 197.1325 5.01
198.1384 C14[13]CH17+ 1 198.1364 10.41
199.1495 C15H19+ 2 199.1481 6.9
200.1524 C14[13]CH19+ 1 200.152 1.8
201.1647 C15H21+ 2 201.1638 4.82
202.1684 C15H22+ 1 202.1716 -16.02
203.1077 C13H15O2+ 1 203.1067 5.05
203.1765 C14[13]CH22+ 1 203.1755 4.93
205.1229 C13H17O2+ 1 205.1223 2.75
207.1181 C16H15+ 2 207.1168 6.31
208.1226 C16H16+ 1 208.1247 -9.84
209.1184 C12H17O3+ 1 209.1172 5.86
209.1327 C16H17+ 1 209.1325 1.12
210.1418 C16H18+ 2 210.1403 7.17
211.1136 C15H15O+ 1 211.1117 8.86
211.1494 C16H19+ 2 211.1481 6
212.1179 C14[13]CH15O+ 1 212.1156 10.84
212.1525 C15[13]CH19+ 1 212.152 2.2
213.1656 C16H21+ 2 213.1638 8.37
215.1075 C14H15O2+ 1 215.1067 4.02
215.1805 C16H23+ 2 215.1794 5.19
216.1826 C15[13]CH23+ 1 216.1833 -3.59
217.1237 C14H17O2+ 1 217.1223 6.42
220.1264 C17H16+ 2 220.1247 8.12
221.1332 C17H17+ 2 221.1325 3.16
223.1497 C17H19+ 2 223.1481 7.11
224.1529 C16[13]CH19+ 1 224.152 3.92
225.1654 C17H21+ 2 225.1638 7.05
226.1685 C16[13]CH21+ 1 226.1677 3.67
227.1729 C16[13]CH22+ 1 227.1755 -11.27
229.1242 C15H17O2+ 1 229.1223 8.29
230.1283 C14[13]CH17O2+ 1 230.1262 9.05
234.1408 C18H18+ 2 234.1403 2.27
239.1448 C17H19O+ 1 239.143 7.48
239.1809 C18H23+ 2 239.1794 6.34
240.1843 C18H24+ 1 240.1873 -12.47
241.1959 C17[13]CH24+ 1 241.1912 19.71
243.1761 C17H23O+ 1 243.1743 7.06
244.1792 C16[13]CH23O+ 1 244.1782 4.07
249.1649 C19H21+ 2 249.1638 4.63
250.1692 C18[13]CH21+ 1 250.1677 6.03
251.172 C18[13]CH22+ 1 251.1755 -13.9
257.1558 C17H21O2+ 1 257.1536 8.67
267.1763 C19H23O+ 1 267.1743 7.32
268.1794 C18[13]CH23O+ 1 268.1782 4.28
285.1866 C19H25O2+ 1 285.1849 5.93
286.1908 C19H26O2+ 1 286.1927 -6.9
287.1946 C18[13]CH26O2+ 1 287.1966 -7.2
303.1973 C19H27O3+ 1 303.1955 6.17
304.201 C18[13]CH27O3+ 1 304.1994 5.37
405.2648 C24H37O5+ 1 405.2636 3.04
406.2707 C23[13]CH37O5+ 1 406.2675 7.9
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
117.0706 784 5
119.086 3276 21
121.1015 3224 21
125.0613 1392 9
128.063 3352 22
129.0706 2280 15
131.0862 12196 81
132.0894 1280 8
133.1022 4848 32
135.0803 900 6
135.117 1308 8
141.0705 1588 10
142.0777 2896 19
143.0708 1168 7
143.0864 22552 150
144.091 4040 27
145.1017 20864 139
146.1054 2328 15
147.1172 2852 19
149.0963 1032 6
151.0763 1772 11
155.0863 5008 33
156.0931 2712 18
157.1017 19756 132
158.1083 5216 34
159.1176 37092 248
160.1209 4784 31
161.1334 2092 13
163.0752 868 5
163.1126 1880 12
165.0915 2256 15
168.0955 864 5
169.1018 20060 134
170.1057 2656 17
171.1173 31316 209
172.1205 4808 32
173.1335 100008 668
174.1365 12628 84
175.1139 764 5
177.091 1620 10
179.1081 880 5
181.1019 3204 21
182.108 804 5
183.1176 12724 85
184.1229 2772 18
185.1336 7180 48
186.1378 1852 12
187.1125 1448 9
187.1486 924 6
189.0925 1304 8
191.1072 10900 72
192.1121 1324 8
193.102 1780 11
194.1089 908 6
195.1174 2748 18
196.1235 800 5
197.1335 11320 75
198.1384 2916 19
199.1495 149404 999
200.1524 22684 151
201.1647 32720 218
202.1684 6264 41
203.1077 1700 11
203.1765 964 6
205.1229 4472 29
207.1181 4388 29
208.1226 1448 9
209.1184 1172 7
209.1327 1284 8
210.1418 864 5
211.1136 3580 23
211.1494 6476 43
212.1179 788 5
212.1525 1684 11
213.1656 1184 7
215.1075 1132 7
215.1805 6992 46
216.1826 1440 9
217.1237 1236 8
220.1264 892 5
221.1332 1608 10
223.1497 18724 125
224.1529 3672 24
225.1654 93240 623
226.1685 16996 113
227.1729 1316 8
229.1242 5100 34
230.1283 1000 6
234.1408 1620 10
239.1448 1692 11
239.1809 18912 126
240.1843 4548 30
241.1959 980 6
243.1761 41568 277
244.1792 7648 51
249.1649 23872 159
250.1692 5132 34
251.172 956 6
257.1558 976 6
267.1763 15056 100
268.1794 4132 27
285.1866 27352 182
286.1908 6056 40
287.1946 1664 11
303.1973 5264 35
304.201 1620 10
405.2648 7368 49
406.2707 1624 10
//
