ACCESSION: MSBNK-NaToxAq-NA003099
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 9.016 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$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$SPLASH: splash10-00di-0900000000-9ce7f1ba0d13816027fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -1.98
  105.0701 C8H9+ 1 105.0699 2.53
  117.0698 C9H9+ 1 117.0699 -1.03
  130.0777 C10H10+ 1 130.0777 0.07
  131.0857 C10H11+ 1 131.0855 1.58
  135.0805 C9H11O+ 1 135.0804 0.36
  143.0859 C11H11+ 1 143.0855 2.57
  145.1013 C11H13+ 1 145.1012 0.52
  149.0963 C10H13O+ 1 149.0961 1.35
  155.0856 C12H11+ 1 155.0855 0.5
  158.0727 C11H10O+ 1 158.0726 0.34
  159.0806 C11H11O+ 1 159.0804 1
  160.0886 C11H12O+ 1 160.0883 1.94
  161.0962 C11H13O+ 1 161.0961 0.89
  172.0886 C12H12O+ 1 172.0883 2.05
  173.0962 C12H13O+ 1 173.0961 0.37
  174.1041 C12H14O+ 1 174.1039 1.08
  186.104 C13H14O+ 1 186.1039 0.65
  201.1273 C14H17O+ 1 201.1274 -0.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.054 1357 6
  105.0701 1437.8 6
  117.0698 1955.7 9
  130.0777 1621.1 7
  131.0857 3122.4 14
  135.0805 33396.4 156
  143.0859 1017.6 4
  145.1013 55447 260
  149.0963 6601.2 31
  155.0856 19786.6 92
  158.0727 39163.8 183
  159.0806 7370.7 34
  160.0886 1903.8 8
  161.0962 5693.4 26
  172.0886 5092.7 23
  173.0962 212713.2 999
  174.1041 10671.7 50
  186.104 5000.9 23
  201.1273 16184.4 76
//