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
//