ACCESSION: MSBNK-Athens_Univ-AU221202
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.178 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$FOCUSED_ION: BASE_PEAK 405.2659
MS$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: splash10-0fg2-0590000000-79f2e6dc3b230361fea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.1008 C9H13+ 1 121.1012 -3.25
127.0761 C7H11O2+ 1 127.0754 6.04
131.0858 C10H11+ 1 131.0855 2.12
143.071 C7H11O3+ 1 143.0703 4.95
143.0865 C11H11+ 1 143.0855 6.72
145.1012 C11H13+ 1 145.1012 0.4
147.1176 C11H15+ 1 147.1168 5
157.101 C12H13+ 1 157.1012 -1.15
158.1072 C12H14+ 1 158.109 -11.19
159.1171 C12H15+ 1 159.1168 1.65
161.1367 C5H21O5+ 1 161.1384 -10.18
167.1076 C10H15O2+ 1 167.1067 5.63
169.1018 C13H13+ 1 169.1012 3.77
171.1178 C13H15+ 1 171.1168 5.82
173.1329 C13H17+ 1 173.1325 2.73
174.1358 C12[13]CH17+ 1 174.1364 -3.49
181.1003 C14H13+ 1 181.1012 -4.65
183.1175 C14H15+ 1 183.1168 3.91
185.1343 C14H17+ 2 185.1325 9.84
189.0912 C12H13O2+ 1 189.091 0.79
191.107 C12H15O2+ 1 191.1067 1.87
192.1103 C12H16O2+ 1 192.1145 -21.51
197.1349 C15H17+ 2 197.1325 12.28
199.1484 C15H19+ 1 199.1481 1.37
200.1522 C14[13]CH19+ 1 200.152 0.97
201.1641 C15H21+ 1 201.1638 1.6
202.1699 C15H22+ 1 202.1716 -8.24
205.1249 C13H17O2+ 1 205.1223 12.82
207.1191 C16H15+ 2 207.1168 11.08
209.1177 C12H17O3+ 1 209.1172 2.49
211.151 C16H19+ 2 211.1481 13.65
215.181 C16H23+ 2 215.1794 7.33
223.0643 C11H11O5+ 1 223.0601 18.82
223.1489 C17H19+ 2 223.1481 3.43
224.0651 C11H12O5+ 2 224.0679 -12.56
224.1524 C17H20+ 1 224.156 -15.68
225.1644 C17H21+ 2 225.1638 2.75
226.169 C16[13]CH21+ 1 226.1677 5.7
229.1248 C15H17O2+ 1 229.1223 10.9
239.1816 C18H23+ 2 239.1794 9.23
240.1821 C18H24+ 1 240.1873 -21.55
243.1753 C17H23O+ 1 243.1743 4.09
244.1773 C16[13]CH23O+ 1 244.1782 -3.69
249.1638 C19H21+ 2 249.1638 0.21
250.1685 C19H22+ 1 250.1716 -12.49
257.1523 C17H21O2+ 1 257.1536 -5.2
259.2072 C18H27O+ 1 259.2056 5.92
267.1749 C19H23O+ 1 267.1743 1.95
268.1795 C18[13]CH23O+ 1 268.1782 4.54
285.1858 C19H25O2+ 1 285.1849 3.23
286.1892 C18[13]CH25O2+ 1 286.1888 1.35
297.0861 C21H13O2+ 1 297.091 -16.37
303.1965 C19H27O3+ 1 303.1955 3.47
304.2027 C19H28O3+ 1 304.2033 -1.97
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
121.1008 404 21
127.0761 308 16
131.0858 780 41
143.071 1032 54
143.0865 888 46
145.1012 1812 95
147.1176 400 21
157.101 1236 65
158.1072 324 17
159.1171 3072 161
161.1367 336 17
167.1076 300 15
169.1018 1704 89
171.1178 2056 108
173.1329 11900 625
174.1358 1780 93
181.1003 436 22
183.1175 628 33
185.1343 776 40
189.0912 316 16
191.107 1248 65
192.1103 396 20
197.1349 632 33
199.1484 18992 999
200.1522 3052 160
201.1641 6244 328
202.1699 1172 61
205.1249 472 24
207.1191 356 18
209.1177 776 40
211.151 684 35
215.181 708 37
223.0643 1580 83
223.1489 2808 147
224.0651 328 17
224.1524 496 26
225.1644 11724 616
226.169 2360 124
229.1248 620 32
239.1816 3576 188
240.1821 768 40
243.1753 11576 608
244.1773 1876 98
249.1638 4288 225
250.1685 1060 55
257.1523 364 19
259.2072 304 15
267.1749 6672 350
268.1795 1528 80
285.1858 14132 743
286.1892 3512 184
297.0861 408 21
303.1965 5472 287
304.2027 1332 70
//