ACCESSION: MSBNK-NaToxAq-NA003103
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0ab9-0900000000-c2c3d87f63ca2f548443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.65
  91.0544 C7H7+ 1 91.0542 1.79
  105.0699 C8H9+ 1 105.0699 0.5
  107.0855 C8H11+ 1 107.0855 -0.35
  117.07 C9H9+ 1 117.0699 0.99
  129.0699 C10H9+ 1 129.0699 0.54
  130.0777 C10H10+ 1 130.0777 -0.16
  131.0857 C10H11+ 1 131.0855 1.58
  135.0805 C9H11O+ 1 135.0804 0.47
  143.0855 C11H11+ 1 143.0855 -0.31
  145.1013 C11H13+ 1 145.1012 0.52
  149.0962 C10H13O+ 1 149.0961 1.04
  153.0695 C12H9+ 1 153.0699 -2.37
  155.0856 C12H11+ 1 155.0855 0.7
  157.0645 C11H9O+ 1 157.0648 -1.99
  158.0727 C11H10O+ 1 158.0726 0.63
  159.0806 C11H11O+ 1 159.0804 0.71
  161.0961 C11H13O+ 1 161.0961 0.13
  171.0806 C12H11O+ 1 171.0804 0.73
  172.0882 C12H12O+ 1 172.0883 -0.34
  173.0962 C12H13O+ 1 173.0961 0.64
  174.1038 C12H14O+ 1 174.1039 -0.77
  186.1039 C13H14O+ 1 186.1039 0.08
  201.1274 C14H17O+ 1 201.1274 -0.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  79.0542 1757.7 27
  91.0544 4416.1 68
  105.0699 5159.9 80
  107.0855 1539.7 24
  117.07 6387.3 99
  129.0699 3614.9 56
  130.0777 4096.3 63
  131.0857 4207.8 65
  135.0805 21029.5 327
  143.0855 2246 35
  145.1013 24381.2 380
  149.0962 1426.5 22
  153.0695 2224.7 34
  155.0856 13834.1 215
  157.0645 2015.8 31
  158.0727 64067.7 999
  159.0806 10128.2 157
  161.0961 2079.9 32
  171.0806 3090.1 48
  172.0882 3834 59
  173.0962 54227.4 845
  174.1038 3333.6 51
  186.1039 2501.9 39
  201.1274 1917.1 29
//