ACCESSION: MSBNK-NaToxAq-NA003102
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0ab9-0900000000-e49d74a2e7efd0e99a79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.43
  91.0543 C7H7+ 1 91.0542 0.45
  105.0699 C8H9+ 1 105.0699 0.57
  107.0853 C8H11+ 1 107.0855 -1.99
  117.0698 C9H9+ 1 117.0699 -0.31
  129.0699 C10H9+ 1 129.0699 0.31
  130.0775 C10H10+ 1 130.0777 -1.22
  131.0855 C10H11+ 1 131.0855 -0.28
  135.0804 C9H11O+ 1 135.0804 -0.09
  143.0857 C11H11+ 1 143.0855 0.86
  145.1012 C11H13+ 1 145.1012 0.2
  146.0725 C10H10O+ 1 146.0726 -1
  149.0962 C10H13O+ 1 149.0961 0.63
  153.07 C12H9+ 1 153.0699 0.72
  155.0857 C12H11+ 1 155.0855 0.8
  157.0651 C11H9O+ 1 157.0648 2.19
  158.0727 C11H10O+ 1 158.0726 0.24
  159.0805 C11H11O+ 1 159.0804 0.43
  160.0886 C11H12O+ 1 160.0883 2.14
  161.0964 C11H13O+ 1 161.0961 1.64
  171.0806 C12H11O+ 1 171.0804 1.08
  172.0882 C12H12O+ 1 172.0883 -0.34
  173.0962 C12H13O+ 1 173.0961 0.37
  174.104 C12H14O+ 1 174.1039 0.55
  186.1038 C13H14O+ 1 186.1039 -0.58
  201.127 C14H17O+ 1 201.1274 -2.04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  79.0541 1824.6 23
  91.0543 3549.1 44
  105.0699 4150.2 52
  107.0853 1339.4 16
  117.0698 4701.6 59
  129.0699 3734.6 47
  130.0775 4837.9 61
  131.0855 4252.1 53
  135.0804 26368.7 333
  143.0857 1664.3 21
  145.1012 34474.9 435
  146.0725 1917.5 24
  149.0962 3027.2 38
  153.07 1986.7 25
  155.0857 15711.6 198
  157.0651 1137.6 14
  158.0727 62439.3 788
  159.0805 11800 149
  160.0886 2641.4 33
  161.0964 3145.5 39
  171.0806 2684.6 33
  172.0882 4085.3 51
  173.0962 79103.7 999
  174.104 4226.5 53
  186.1038 4865.6 61
  201.127 2785.9 35
//