ACCESSION: MSBNK-NaToxAq-NA003464
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2267

CH$NAME: alpha-Santonin
CH$NAME: Santonin
CH$NAME: (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈O₃
CH$EXACT_MASS: 246.1256
CH$SMILES: C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
CH$IUPAC: InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
CH$LINK: CAS 481-06-1
CH$LINK: CHEBI 16363
CH$LINK: KEGG D00154
CH$LINK: LIPIDMAPS LMPR0103190001
CH$LINK: PUBCHEM CID:221071
CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N
CH$LINK: CHEMSPIDER 191779
CH$LINK: COMPTOX DTXSID7045312

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.952 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0a4i-0900000000-fac71bb26ffe362bfb44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.88
  77.0387 C6H5+ 1 77.0386 1.01
  79.0542 C6H7+ 1 79.0542 -0.06
  91.0542 C7H7+ 1 91.0542 -0.29
  93.07 C7H9+ 1 93.0699 0.99
  103.0543 C8H7+ 1 103.0542 1.08
  105.0698 C8H9+ 1 105.0699 -0.6
  107.0855 C8H11+ 1 107.0855 -0.36
  115.0542 C9H7+ 1 115.0542 -0.15
  116.062 C9H8+ 1 116.0621 -0.54
  117.0698 C9H9+ 1 117.0699 -0.39
  119.0856 C9H11+ 1 119.0855 0.91
  121.0646 C8H9O+ 1 121.0648 -1.28
  121.1007 C9H13+ 1 121.1012 -3.62
  128.0619 C10H8+ 1 128.0621 -1.25
  129.0698 C10H9+ 1 129.0699 -0.52
  130.0776 C10H10+ 1 130.0777 -0.51
  131.0855 C10H11+ 1 131.0855 -0.5
  133.1015 C10H13+ 1 133.1012 2.38
  135.0804 C9H11O+ 1 135.0804 -0.52
  140.0618 C11H8+ 1 140.0621 -1.68
  141.0697 C11H9+ 1 141.0699 -1.03
  143.0855 C11H11+ 1 143.0855 -0.07
  144.0569 C10H8O+ 1 144.057 -0.44
  144.094 C11H12+ 1 144.0934 4.16
  145.0646 C10H9O+ 1 145.0648 -1.39
  145.1012 C11H13+ 1 145.1012 0.02
  146.0725 C10H10O+ 1 146.0726 -0.55
  149.0961 C10H13O+ 1 149.0961 -0.05
  153.0698 C12H9+ 1 153.0699 -0.35
  154.0778 C12H10+ 1 154.0777 0.63
  155.0855 C12H11+ 1 155.0855 0.13
  156.0937 C12H12+ 1 156.0934 2.27
  157.0649 C11H9O+ 1 157.0648 0.66
  158.0726 C11H10O+ 1 158.0726 -0.13
  159.0804 C11H11O+ 1 159.0804 -0.23
  160.0882 C11H12O+ 1 160.0883 -0.33
  161.0959 C11H13O+ 1 161.0961 -1.18
  171.0804 C12H11O+ 1 171.0804 -0.1
  172.0883 C12H12O+ 1 172.0883 0.17
  173.0961 C12H13O+ 1 173.0961 -0.19
  174.1039 C12H14O+ 1 174.1039 0.07
  186.1038 C13H14O+ 1 186.1039 -0.56
  201.1275 C14H17O+ 1 201.1274 0.77
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.054 1100.2 5
  77.0387 1231.4 5
  79.0542 6142.9 28
  91.0542 28309 129
  93.07 2086.8 9
  103.0543 1504.6 6
  105.0698 22863.6 104
  107.0855 4777 21
  115.0542 12266.4 56
  116.062 2836 12
  117.0698 21383 97
  119.0856 1567.8 7
  121.0646 2669.8 12
  121.1007 2344.8 10
  128.0619 6069.7 27
  129.0698 19418.5 88
  130.0776 23491.6 107
  131.0855 13112.8 59
  133.1015 2447 11
  135.0804 66662.3 304
  140.0618 2089.7 9
  141.0697 2031.5 9
  143.0855 8187.9 37
  144.0569 2392.1 10
  144.094 1082.3 4
  145.0646 5344.8 24
  145.1012 65291.4 298
  146.0725 6321.1 28
  149.0961 5061.5 23
  153.0698 10222.9 46
  154.0778 4857.9 22
  155.0855 43536.6 198
  156.0937 1054.7 4
  157.0649 11401.9 52
  158.0726 218751.3 999
  159.0804 36375 166
  160.0882 5686.9 25
  161.0959 6271.1 28
  171.0804 12818.9 58
  172.0883 10476.1 47
  173.0961 119541.3 545
  174.1039 7872.9 35
  186.1038 10865.7 49
  201.1275 3746.4 17
//