ACCESSION: MSBNK-NaToxAq-NA002723
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 8.985 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 247.1327
MS$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$SPLASH: splash10-00di-0900000000-cea0bfa09498e0f1fff6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0804 C9H11O+ 1 135.0804 -0.39
  145.1012 C11H13+ 1 145.1012 -0.07
  149.096 C10H13O+ 1 149.0961 -0.46
  155.0854 C12H11+ 1 155.0855 -0.76
  158.0726 C11H10O+ 1 158.0726 -0.23
  159.0805 C11H11O+ 1 159.0804 0.54
  161.0962 C11H13O+ 1 161.0961 0.81
  172.0886 C12H12O+ 1 172.0883 1.74
  173.0961 C12H13O+ 1 173.0961 0.07
  174.104 C12H14O+ 1 174.1039 0.34
  186.1042 C13H14O+ 1 186.1039 1.47
  187.1113 C13H15O+ 1 187.1117 -2.2
  201.1274 C14H17O+ 1 201.1274 0.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  135.0804 22800 112
  145.1012 36742.2 180
  149.096 4739 23
  155.0854 11805.1 58
  158.0726 20493.5 100
  159.0805 4426.6 21
  161.0962 3774.2 18
  172.0886 2280.4 11
  173.0961 202858.1 999
  174.104 9753.3 48
  186.1042 3438.1 16
  187.1113 1285.8 6
  201.1274 15957.3 78
//