ACCESSION: MSBNK-Athens_Univ-AU221201
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.127 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: splash10-0k9j-0392200000-046f8ecdd9105ec8f133
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0595 C7H9O2+ 1 125.0597 -1.41
143.0716 C7H11O3+ 1 143.0703 8.97
145.1012 C11H13+ 1 145.1012 0.46
159.1175 C12H15+ 1 159.1168 4.54
171.1165 C13H15+ 1 171.1168 -2.07
173.133 C13H17+ 1 173.1325 2.98
174.1366 C13H18+ 1 174.1403 -21.41
199.1497 C15H19+ 2 199.1481 7.7
200.1523 C14[13]CH19+ 1 200.152 1.37
201.1648 C15H21+ 2 201.1638 5.06
202.1693 C15H22+ 1 202.1716 -11.45
209.1185 C12H17O3+ 1 209.1172 6.26
223.0649 C11H11O5+ 1 223.0601 21.35
223.1485 C17H19+ 2 223.1481 1.73
225.1652 C17H21+ 2 225.1638 6.41
226.1681 C17H22+ 1 226.1716 -15.65
239.1807 C18H23+ 2 239.1794 5.29
240.1851 C18H24+ 1 240.1873 -9.1
243.1755 C17H23O+ 1 243.1743 4.85
244.1789 C16[13]CH23O+ 1 244.1782 2.62
245.1871 C17H25O+ 1 245.19 -11.6
249.1655 C19H21+ 2 249.1638 6.93
250.1688 C19H22+ 1 250.1716 -11.1
267.176 C19H23O+ 1 267.1743 6.29
268.1781 C18[13]CH23O+ 1 268.1782 -0.72
285.1865 C19H25O2+ 1 285.1849 5.61
286.1899 C18[13]CH25O2+ 1 286.1888 3.81
297.0839 C21H13O2+ 1 297.091 -23.75
303.1969 C19H27O3+ 1 303.1955 4.59
304.2012 C18[13]CH27O3+ 1 304.1994 5.92
321.205 C19H29O4+ 1 321.206 -3.19
405.2668 C24H37O5+ 1 405.2636 8.1
406.2701 C23[13]CH37O5+ 1 406.2675 6.48
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
125.0595 352 15
143.0716 2352 102
145.1012 384 16
159.1175 876 38
171.1165 308 13
173.133 4808 210
174.1366 904 39
199.1497 18964 828
200.1523 2580 112
201.1648 2400 104
202.1693 492 21
209.1185 516 22
223.0649 1568 68
223.1485 700 30
225.1652 4928 215
226.1681 844 36
239.1807 1068 46
240.1851 356 15
243.1755 9876 431
244.1789 2472 107
245.1871 320 13
249.1655 1608 70
250.1688 328 14
267.176 6212 271
268.1781 1520 66
285.1865 22868 999
286.1899 5440 237
297.0839 1656 72
303.1969 16088 702
304.2012 3404 148
321.205 352 15
405.2668 13084 571
406.2701 3936 171
//
