ACCESSION: MSBNK-Athens_Univ-AU221205
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.188 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$FOCUSED_ION: BASE_PEAK 405.266
MS$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$SPLASH: splash10-05fv-0910000000-7a730b8fcd91e3df5b8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0548 C9H7+ 1 115.0542 5
  116.0611 C9H8+ 1 116.0621 -8.18
  117.0704 C9H9+ 1 117.0699 4.4
  119.0861 C9H11+ 1 119.0855 4.96
  121.0994 C9H13+ 1 121.1012 -14.68
  127.0552 C10H7+ 1 127.0542 7.47
  128.062 C10H8+ 1 128.0621 -0.57
  129.0697 C10H9+ 1 129.0699 -1.2
  130.0766 C10H10+ 1 130.0777 -8.09
  131.0857 C10H11+ 1 131.0855 1.4
  133.1014 C10H13+ 1 133.1012 1.6
  141.0695 C11H9+ 1 141.0699 -2.74
  142.0772 C11H10+ 1 142.0777 -3.72
  143.0856 C11H11+ 1 143.0855 0.7
  144.0914 C11H12+ 1 144.0934 -13.69
  145.0659 C10H9O+ 1 145.0648 7.37
  145.101 C11H13+ 1 145.1012 -1.17
  147.1168 C11H15+ 1 147.1168 0.14
  153.0684 C12H9+ 1 153.0699 -9.82
  154.0774 C12H10+ 1 154.0777 -2.28
  155.0858 C12H11+ 1 155.0855 2.07
  156.0931 C12H12+ 1 156.0934 -1.45
  157.1011 C12H13+ 1 157.1012 -0.75
  158.1084 C12H14+ 1 158.109 -3.82
  159.1165 C12H15+ 1 159.1168 -1.94
  160.1215 C12H16+ 1 160.1247 -19.41
  165.0694 C13H9+ 1 165.0699 -3.1
  167.0842 C13H11+ 1 167.0855 -7.77
  168.0924 C13H12+ 1 168.0934 -5.96
  169.1014 C13H13+ 1 169.1012 1.08
  170.1075 C13H14+ 1 170.109 -8.92
  171.1172 C13H15+ 1 171.1168 2.17
  172.1207 C13H16+ 1 172.1247 -23.16
  173.1328 C13H17+ 1 173.1325 2.05
  174.1363 C12[13]CH17+ 1 174.1364 -0.26
  179.0873 C14H11+ 2 179.0855 10.04
  181.101 C14H13+ 1 181.1012 -1.16
  182.1101 C14H14+ 1 182.109 6.29
  183.1176 C14H15+ 1 183.1168 4.37
  184.1236 C14H16+ 1 184.1247 -5.65
  185.1334 C14H17+ 1 185.1325 5.19
  191.1059 C12H15O2+ 1 191.1067 -3.99
  192.0934 C15H12+ 1 192.0934 0.19
  193.1011 C15H13+ 1 193.1012 -0.23
  194.1092 C15H14+ 1 194.109 1.21
  195.1158 C15H15+ 1 195.1168 -5.1
  196.125 C15H16+ 1 196.1247 1.63
  197.1324 C15H17+ 1 197.1325 -0.49
  198.1383 C15H18+ 1 198.1403 -9.99
  199.1482 C15H19+ 1 199.1481 0.58
  200.1516 C15H20+ 1 200.156 -21.73
  201.1651 C15H21+ 2 201.1638 6.41
  205.1022 C16H13+ 2 205.1012 4.98
  207.1185 C16H15+ 2 207.1168 8.01
  208.1209 C16H16+ 1 208.1247 -18.09
  210.142 C16H18+ 2 210.1403 8.1
  211.1133 C15H15O+ 1 211.1117 7.31
  211.1476 C16H19+ 1 211.1481 -2.28
  212.1557 C16H20+ 1 212.156 -1.38
  219.1192 C17H15+ 2 219.1168 10.87
  223.1495 C17H19+ 2 223.1481 6.06
  224.1551 C17H20+ 1 224.156 -3.58
  225.1653 C17H21+ 2 225.1638 6.78
  226.1673 C17H22+ 1 226.1716 -18.96
  229.1249 C15H17O2+ 1 229.1223 11.42
  239.1793 C18H23+ 1 239.1794 -0.51
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  115.0548 928 67
  116.0611 352 25
  117.0704 580 41
  119.0861 944 68
  121.0994 316 22
  127.0552 436 31
  128.062 3028 219
  129.0697 2660 192
  130.0766 940 68
  131.0857 6152 445
  133.1014 804 58
  141.0695 1644 118
  142.0772 2900 209
  143.0856 13804 999
  144.0914 3188 230
  145.0659 356 25
  145.101 6452 466
  147.1168 420 30
  153.0684 408 29
  154.0774 472 34
  155.0858 3380 244
  156.0931 2996 216
  157.1011 5284 382
  158.1084 3176 229
  159.1165 6232 451
  160.1215 964 69
  165.0694 496 35
  167.0842 592 42
  168.0924 852 61
  169.1014 5652 409
  170.1075 1272 92
  171.1172 4772 345
  172.1207 872 63
  173.1328 10000 723
  174.1363 992 71
  179.0873 588 42
  181.101 1040 75
  182.1101 784 56
  183.1176 3736 270
  184.1236 1552 112
  185.1334 700 50
  191.1059 552 39
  192.0934 508 36
  193.1011 1044 75
  194.1092 356 25
  195.1158 588 42
  196.125 780 56
  197.1324 2096 151
  198.1383 436 31
  199.1482 6172 446
  200.1516 1580 114
  201.1651 1072 77
  205.1022 348 25
  207.1185 916 66
  208.1209 556 40
  210.142 696 50
  211.1133 376 27
  211.1476 852 61
  212.1557 340 24
  219.1192 376 27
  223.1495 1096 79
  224.1551 376 27
  225.1653 3804 275
  226.1673 1040 75
  229.1249 420 30
  239.1793 356 25
//