ACCESSION: MSBNK-Athens_Univ-AU221207
RECORD_TITLE: Lovastatin; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.415 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 405.2666
MS$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$SPLASH: splash10-0k9j-0492200000-386c9162f7177b1ef883
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0597 C7H9O2+ 1 125.0597 0.05
  143.0705 C7H11O3+ 1 143.0703 1.33
  144.0739 C6[13]CH11O3+ 1 144.0742 -1.68
  145.1015 C11H13+ 1 145.1012 2.01
  157.1009 C12H13+ 1 157.1012 -1.82
  159.1173 C12H15+ 1 159.1168 2.85
  169.1011 C13H13+ 1 169.1012 -0.27
  171.1169 C13H15+ 1 171.1168 0.25
  173.1328 C13H17+ 1 173.1325 1.75
  174.1363 C12[13]CH17+ 1 174.1364 -0.5
  191.1062 C12H15O2+ 1 191.1067 -2.56
  199.149 C15H19+ 1 199.1481 4.47
  200.1518 C14[13]CH19+ 1 200.152 -1.21
  201.1644 C15H21+ 1 201.1638 3.16
  202.1675 C14[13]CH21+ 1 202.1677 -0.74
  209.1174 C12H17O3+ 1 209.1172 0.83
  215.181 C16H23+ 2 215.1794 7.25
  221.1758 C11H25O4+ 1 221.1747 4.63
  223.1479 C17H19+ 1 223.1481 -0.9
  224.1528 C16[13]CH19+ 1 224.152 3.51
  225.1647 C17H21+ 2 225.1638 4.11
  226.1682 C16[13]CH21+ 1 226.1677 2.51
  229.1233 C15H17O2+ 1 229.1223 4.29
  239.1804 C18H23+ 2 239.1794 4.12
  240.1832 C17[13]CH23+ 1 240.1833 -0.65
  243.1755 C17H23O+ 1 243.1743 4.95
  244.1786 C16[13]CH23O+ 1 244.1782 1.66
  249.1647 C19H21+ 2 249.1638 3.84
  250.1758 C12H26O5+ 2 250.1775 -6.58
  267.1755 C19H23O+ 1 267.1743 4.18
  268.1792 C18[13]CH23O+ 1 268.1782 3.58
  285.1867 C19H25O2+ 1 285.1849 6.46
  286.1896 C19H26O2+ 1 286.1927 -10.83
  287.1946 C18[13]CH26O2+ 1 287.1966 -6.99
  303.1974 C19H27O3+ 1 303.1955 6.26
  304.2005 C19H28O3+ 1 304.2033 -9.09
  305.2039 C18[13]CH28O3+ 1 305.2072 -10.73
  321.2062 C19H29O4+ 1 321.206 0.51
  405.2665 C24H37O5+ 1 405.2636 7.23
  406.2699 C23[13]CH37O5+ 1 406.2675 6.07
  407.2722 C22[13]C2H37O5+ 1 407.2708 3.31
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  125.0597 1772 9
  143.0705 11952 63
  144.0739 1180 6
  145.1015 1792 9
  157.1009 1188 6
  159.1173 3788 20
  169.1011 1132 5
  171.1169 2112 11
  173.1328 38688 204
  174.1363 5220 27
  191.1062 1120 5
  199.149 150004 794
  200.1518 21672 114
  201.1644 15928 84
  202.1675 2628 13
  209.1174 2872 15
  215.181 1160 6
  221.1758 2596 13
  223.1479 3992 21
  224.1528 964 5
  225.1647 36592 193
  226.1682 6168 32
  229.1233 976 5
  239.1804 7320 38
  240.1832 1472 7
  243.1755 80868 428
  244.1786 13328 70
  249.1647 8208 43
  250.1758 2612 13
  267.1755 43964 232
  268.1792 9480 50
  285.1867 188728 999
  286.1896 35468 187
  287.1946 4924 26
  303.1974 114780 607
  304.2005 25900 137
  305.2039 3340 17
  321.2062 1684 8
  405.2665 101640 538
  406.2699 26732 141
  407.2722 3156 16
//