ACCESSION: MSBNK-Athens_Univ-AU221211
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 1.414 min
AC$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 405.2667
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$SPLASH: splash10-0597-0910000000-f0cb9acfc87cf51afcee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 3.96
116.0607 C9H8+ 1 116.0621 -11.91
117.0702 C9H9+ 1 117.0699 2.43
118.0748 C9H10+ 1 118.0777 -24.67
119.0858 C9H11+ 1 119.0855 2.58
121.1015 C9H13+ 1 121.1012 2.88
127.0541 C10H7+ 1 127.0542 -1.12
128.0625 C10H8+ 1 128.0621 3.34
129.0699 C10H9+ 1 129.0699 -0.17
130.0773 C10H10+ 1 130.0777 -3.07
131.086 C10H11+ 1 131.0855 3.67
132.0894 C9[13]CH11+ 1 132.0894 0.1
133.0639 C9H9O+ 1 133.0648 -6.55
133.1016 C10H13+ 1 133.1012 2.87
135.0817 C9H11O+ 1 135.0804 9.38
135.1178 C10H15+ 1 135.1168 7.53
141.0706 C11H9+ 1 141.0699 5.24
142.0781 C11H10+ 1 142.0777 2.6
143.086 C11H11+ 1 143.0855 3.3
144.0919 C10[13]CH11+ 1 144.0894 17.25
145.1018 C11H13+ 1 145.1012 4.3
146.1053 C10[13]CH13+ 1 146.1051 1.48
147.0802 C10H11O+ 1 147.0804 -1.68
147.1175 C11H15+ 1 147.1168 4.24
149.0964 C10H13O+ 1 149.0961 2.17
152.0622 C12H8+ 1 152.0621 0.88
153.0703 C12H9+ 1 153.0699 2.58
154.078 C12H10+ 1 154.0777 2.12
155.0858 C12H11+ 1 155.0855 1.66
156.0934 C12H12+ 1 156.0934 0.58
157.1018 C12H13+ 1 157.1012 3.84
158.109 C12H14+ 1 158.109 -0.13
159.1173 C12H15+ 1 159.1168 2.94
160.1213 C12H16+ 1 160.1247 -21.04
161.0968 C11H13O+ 1 161.0961 4.62
161.1321 C11[13]CH16+ 1 161.1286 21.81
163.076 C10H11O2+ 1 163.0754 4.15
163.1128 C11H15O+ 1 163.1117 6.42
165.0714 C13H9+ 1 165.0699 8.97
166.0786 C13H10+ 1 166.0777 5.39
167.0856 C13H11+ 1 167.0855 0.28
168.0933 C13H12+ 1 168.0934 -0.16
169.1016 C13H13+ 1 169.1012 2.39
170.1067 C12[13]CH13+ 1 170.1051 9.41
171.1175 C13H15+ 1 171.1168 3.86
172.1206 C12[13]CH15+ 1 172.1207 -0.62
173.1333 C13H17+ 1 173.1325 4.55
174.1366 C12[13]CH17+ 1 174.1364 1.05
177.0935 C11H13O2+ 1 177.091 14.23
178.0777 C14H10+ 1 178.0777 0.07
179.0865 C14H11+ 1 179.0855 5.37
180.0932 C14H12+ 1 180.0934 -0.62
181.102 C14H13+ 1 181.1012 4.5
182.1081 C14H14+ 1 182.109 -4.85
183.1175 C14H15+ 1 183.1168 3.41
184.123 C13[13]CH15+ 1 184.1207 12.32
185.1321 C14H17+ 1 185.1325 -2.01
186.1376 C13[13]CH17+ 1 186.1364 6.65
187.1125 C13H15O+ 1 187.1117 3.88
187.1483 C14H19+ 1 187.1481 0.99
191.0858 C15H11+ 1 191.0855 1.17
191.1067 C12H15O2+ 1 191.1067 0.17
192.0952 C15H12+ 2 192.0934 9.57
193.1019 C15H13+ 1 193.1012 3.75
194.1086 C15H14+ 1 194.109 -1.98
195.1174 C15H15+ 1 195.1168 2.98
196.1254 C15H16+ 1 196.1247 3.65
197.1333 C15H17+ 1 197.1325 4.1
198.1391 C14[13]CH17+ 1 198.1364 13.73
199.149 C15H19+ 2 199.1481 4.5
200.1522 C14[13]CH19+ 1 200.152 0.61
201.1637 C15H21+ 1 201.1638 -0.36
202.168 C14[13]CH21+ 1 202.1677 1.46
205.1018 C16H13+ 1 205.1012 2.96
206.1094 C16H14+ 1 206.109 2.06
207.1168 C16H15+ 1 207.1168 0.06
208.125 C16H16+ 1 208.1247 1.51
209.132 C16H17+ 1 209.1325 -2.08
210.1409 C16H18+ 1 210.1403 2.78
211.1116 C15H15O+ 1 211.1117 -0.56
211.1488 C16H19+ 2 211.1481 3.02
212.1162 C15H16O+ 1 212.1196 -15.8
212.1561 C16H20+ 1 212.156 0.61
213.1661 C16H21+ 2 213.1638 10.82
215.1794 C16H23+ 1 215.1794 -0.04
219.1179 C17H15+ 2 219.1168 4.83
220.1249 C17H16+ 1 220.1247 1.13
221.1326 C17H17+ 1 221.1325 0.48
223.1486 C17H19+ 2 223.1481 2.29
224.1531 C16[13]CH19+ 1 224.152 4.63
225.1653 C17H21+ 2 225.1638 6.78
226.1684 C17H22+ 1 226.1716 -14.03
227.1773 C16[13]CH22+ 1 227.1755 8.09
229.1235 C15H17O2+ 1 229.1223 5.25
230.1278 C15H18O2+ 1 230.1301 -10.29
234.1428 C18H18+ 2 234.1403 10.87
235.145 C18H19+ 1 235.1481 -13.49
239.1441 C17H19O+ 1 239.143 4.48
239.1807 C18H23+ 2 239.1794 5.18
243.1423 C16H19O2+ 1 243.138 17.95
243.176 C17H23O+ 1 243.1743 6.63
249.1651 C19H21+ 2 249.1638 5.36
250.1706 C19H22+ 1 250.1716 -3.9
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
115.0547 4060 47
116.0607 880 10
117.0702 4544 52
118.0748 1068 12
119.0858 7996 93
121.1015 1760 20
127.0541 1188 13
128.0625 18464 215
129.0699 14268 166
130.0773 5436 63
131.086 33320 388
132.0894 3944 45
133.0639 456 5
133.1016 4396 51
135.0817 720 8
135.1178 616 7
141.0706 9016 105
142.0781 18832 219
143.086 85696 999
144.0919 15808 184
145.1018 35672 415
146.1053 4532 52
147.0802 860 10
147.1175 2408 28
149.0964 820 9
152.0622 728 8
153.0703 2896 33
154.078 3572 41
155.0858 19964 232
156.0934 14980 174
157.1018 33108 385
158.109 19496 227
159.1173 35120 409
160.1213 4988 58
161.0968 792 9
161.1321 916 10
163.076 536 6
163.1128 740 8
165.0714 1612 18
166.0786 1008 11
167.0856 2932 34
168.0933 6116 71
169.1016 32828 382
170.1067 6208 72
171.1175 24032 280
172.1206 4284 49
173.1333 50596 589
174.1366 6060 70
177.0935 544 6
178.0777 1252 14
179.0865 2088 24
180.0932 856 9
181.102 6508 75
182.1081 3708 43
183.1175 19104 222
184.123 4908 57
185.1321 4012 46
186.1376 696 8
187.1125 944 11
187.1483 460 5
191.0858 748 8
191.1067 1700 19
192.0952 1812 21
193.1019 4428 51
194.1086 1776 20
195.1174 5532 64
196.1254 2684 31
197.1333 13036 151
198.1391 2716 31
199.149 39888 464
200.1522 7056 82
201.1637 4300 50
202.168 804 9
205.1018 1488 17
206.1094 904 10
207.1168 4244 49
208.125 2060 24
209.132 1792 20
210.1409 3952 46
211.1116 1196 13
211.1488 2996 34
212.1162 468 5
212.1561 920 10
213.1661 632 7
215.1794 808 9
219.1179 2612 30
220.1249 1304 15
221.1326 1212 14
223.1486 6808 79
224.1531 1460 17
225.1653 22312 260
226.1684 4212 49
227.1773 544 6
229.1235 1004 11
230.1278 448 5
234.1428 1616 18
235.145 540 6
239.1441 528 6
239.1807 1532 17
243.1423 476 5
243.176 648 7
249.1651 1656 19
250.1706 440 5
//
