ACCESSION: MSBNK-Athens_Univ-AU221204
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.159 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$FOCUSED_ION: BASE_PEAK 405.2663
MS$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$SPLASH: splash10-0592-0930000000-85de8f33dd78ba45de36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C9H7+ 1 115.0542 0.51
  117.0702 C9H9+ 1 117.0699 2.61
  119.0856 C9H11+ 1 119.0855 0.83
  121.1015 C9H13+ 1 121.1012 2.7
  128.0623 C10H8+ 1 128.0621 1.67
  129.07 C10H9+ 1 129.0699 0.66
  130.0767 C10H10+ 1 130.0777 -7.34
  131.0858 C10H11+ 1 131.0855 1.84
  133.1009 C10H13+ 1 133.1012 -1.72
  135.0831 C9H11O+ 1 135.0804 19.32
  135.1171 C10H15+ 1 135.1168 1.69
  141.0714 C11H9+ 1 141.0699 10.88
  142.078 C11H10+ 1 142.0777 1.75
  143.0856 C11H11+ 1 143.0855 0.55
  144.0913 C10[13]CH11+ 1 144.0894 13.28
  145.101 C11H13+ 1 145.1012 -0.95
  147.1163 C11H15+ 1 147.1168 -3.68
  149.0959 C10H13O+ 1 149.0961 -0.95
  151.0747 C9H11O2+ 1 151.0754 -4.16
  153.0692 C12H9+ 1 153.0699 -4.6
  154.0782 C12H10+ 1 154.0777 3.13
  155.0857 C12H11+ 1 155.0855 0.8
  156.094 C12H12+ 1 156.0934 4.19
  157.1017 C12H13+ 1 157.1012 3.12
  158.1082 C12H14+ 1 158.109 -5.22
  159.1175 C12H15+ 1 159.1168 4.21
  160.1218 C12H16+ 1 160.1247 -17.64
  161.1326 C12H17+ 1 161.1325 0.69
  163.109 C11H15O+ 1 163.1117 -16.83
  167.0861 C13H11+ 1 167.0855 3.57
  168.0932 C13H12+ 1 168.0934 -0.81
  169.1012 C13H13+ 1 169.1012 0.32
  170.1067 C13H14+ 1 170.109 -13.48
  171.1173 C13H15+ 1 171.1168 2.55
  172.1204 C13H16+ 1 172.1247 -24.55
  173.133 C13H17+ 1 173.1325 3.15
  174.1368 C12[13]CH17+ 1 174.1364 2.36
  181.1015 C14H13+ 1 181.1012 1.71
  182.109 C14H14+ 1 182.109 -0.24
  183.117 C14H15+ 1 183.1168 0.9
  184.121 C14H16+ 1 184.1247 -20.08
  185.1334 C14H17+ 1 185.1325 4.94
  186.1378 C14H18+ 1 186.1403 -13.27
  191.1084 C12H15O2+ 1 191.1067 8.96
  192.1121 C12H16O2+ 1 192.1145 -12.15
  193.1041 C15H13+ 2 193.1012 14.92
  194.0737 C14H10O+ 1 194.0726 5.51
  195.1181 C15H15+ 2 195.1168 6.35
  196.1241 C15H16+ 1 196.1247 -2.89
  197.1327 C15H17+ 1 197.1325 1.17
  198.138 C15H18+ 1 198.1403 -11.51
  199.1484 C15H19+ 1 199.1481 1.46
  200.1523 C14[13]CH19+ 1 200.152 1.38
  201.1642 C15H21+ 1 201.1638 1.88
  202.1686 C15H22+ 1 202.1716 -15.06
  205.1005 C16H13+ 1 205.1012 -3.41
  205.1223 C13H17O2+ 1 205.1223 0.17
  207.1178 C16H15+ 2 207.1168 4.68
  208.1232 C16H16+ 1 208.1247 -7.04
  210.1422 C16H18+ 2 210.1403 9.01
  211.1112 C15H15O+ 1 211.1117 -2.7
  211.1483 C16H19+ 1 211.1481 0.96
  215.1802 C16H23+ 2 215.1794 3.65
  220.1256 C17H16+ 2 220.1247 4.17
  221.1295 C17H17+ 1 221.1325 -13.32
  223.0632 C11H11O5+ 1 223.0601 14.01
  223.1484 C17H19+ 1 223.1481 1
  224.154 C17H20+ 1 224.156 -8.6
  225.1643 C17H21+ 2 225.1638 2.14
  226.0445 C17H6O+ 1 226.0413 13.96
  226.1685 C16[13]CH21+ 1 226.1677 3.79
  229.1232 C15H17O2+ 1 229.1223 4.04
  234.141 C18H18+ 2 234.1403 3.03
  239.1431 C17H19O+ 1 239.143 0.08
  239.1803 C18H23+ 2 239.1794 3.66
  240.185 C18H24+ 1 240.1873 -9.24
  243.1751 C17H23O+ 1 243.1743 3.16
  244.1794 C17H24O+ 1 244.1822 -11.5
  249.1647 C19H21+ 2 249.1638 3.65
  250.1697 C19H22+ 1 250.1716 -7.45
  267.1755 C19H23O+ 1 267.1743 4.15
  283.0342 C19H7O3+ 1 283.039 -16.8
  285.1894 C19H25O2+ 1 285.1849 15.67
  299.0632 C20H11O3+ 1 299.0703 -23.71
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  115.0543 712 41
  117.0702 444 25
  119.0856 1288 74
  121.1015 564 32
  128.0623 2064 119
  129.07 1224 70
  130.0767 652 37
  131.0858 4772 276
  133.1009 1276 73
  135.0831 332 19
  135.1171 376 21
  141.0714 772 44
  142.078 1524 88
  143.0856 10440 604
  144.0913 1708 98
  145.101 5260 304
  147.1163 1124 65
  149.0959 500 28
  151.0747 404 23
  153.0692 324 18
  154.0782 316 18
  155.0857 2012 116
  156.094 1628 94
  157.1017 5272 305
  158.1082 2468 142
  159.1175 7904 457
  160.1218 1080 62
  161.1326 432 25
  163.109 352 20
  167.0861 512 29
  168.0932 364 21
  169.1012 5904 341
  170.1067 864 50
  171.1173 6332 366
  172.1204 920 53
  173.133 12888 746
  174.1368 2476 143
  181.1015 852 49
  182.109 548 31
  183.117 4024 232
  184.121 1108 64
  185.1334 1356 78
  186.1378 300 17
  191.1084 1120 64
  192.1121 424 24
  193.1041 816 47
  194.0737 308 17
  195.1181 1044 60
  196.1241 368 21
  197.1327 2880 166
  198.138 688 39
  199.1484 17256 999
  200.1523 2980 172
  201.1642 2716 157
  202.1686 396 22
  205.1005 432 25
  205.1223 584 33
  207.1178 1192 69
  208.1232 408 23
  210.1422 856 49
  211.1112 788 45
  211.1483 1128 65
  215.1802 840 48
  220.1256 496 28
  221.1295 356 20
  223.0632 676 39
  223.1484 2632 152
  224.154 328 18
  225.1643 10456 605
  226.0445 428 24
  226.1685 2112 122
  229.1232 684 39
  234.141 696 40
  239.1431 364 21
  239.1803 1792 103
  240.185 576 33
  243.1751 1696 98
  244.1794 460 26
  249.1647 1928 111
  250.1697 332 19
  267.1755 456 26
  283.0342 308 17
  285.1894 840 48
  299.0632 620 35
//