ACCESSION: MSBNK-NaToxAq-NA003466
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-2ef39b74eed4c3f86efa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 4.54
  77.0386 C6H5+ 1 77.0386 0.22
  79.0542 C6H7+ 1 79.0542 0.04
  91.0542 C7H7+ 1 91.0542 -0.54
  103.0546 C8H7+ 1 103.0542 3.45
  105.0698 C8H9+ 1 105.0699 -0.38
  107.0854 C8H11+ 1 107.0855 -0.79
  115.0542 C9H7+ 1 115.0542 -0.42
  116.062 C9H8+ 1 116.0621 -0.14
  117.0698 C9H9+ 1 117.0699 -0.52
  119.0853 C9H11+ 1 119.0855 -2.03
  121.0649 C8H9O+ 1 121.0648 1.24
  128.0619 C10H8+ 1 128.0621 -0.89
  129.0698 C10H9+ 1 129.0699 -0.52
  130.0777 C10H10+ 1 130.0777 -0.28
  131.0491 C9H7O+ 1 131.0491 -0.32
  131.0854 C10H11+ 1 131.0855 -0.62
  133.1013 C10H13+ 1 133.1012 1
  135.0804 C9H11O+ 1 135.0804 -0.52
  140.0618 C11H8+ 1 140.0621 -2.12
  141.0699 C11H9+ 1 141.0699 -0.05
  143.0855 C11H11+ 1 143.0855 -0.39
  144.0569 C10H8O+ 1 144.057 -0.12
  145.0647 C10H9O+ 1 145.0648 -0.76
  145.1011 C11H13+ 1 145.1012 -0.19
  146.0727 C10H10O+ 1 146.0726 0.39
  153.0698 C12H9+ 1 153.0699 -0.55
  154.0777 C12H10+ 1 154.0777 0.04
  155.0855 C12H11+ 1 155.0855 -0.17
  156.0937 C12H12+ 1 156.0934 2.37
  157.0648 C11H9O+ 1 157.0648 0.27
  158.0726 C11H10O+ 1 158.0726 -0.13
  159.0804 C11H11O+ 1 159.0804 -0.13
  160.0881 C11H12O+ 1 160.0883 -0.99
  161.0962 C11H13O+ 1 161.0961 0.71
  171.0803 C12H11O+ 1 171.0804 -0.9
  172.0882 C12H12O+ 1 172.0883 -0.1
  173.0961 C12H13O+ 1 173.0961 -0.19
  174.1039 C12H14O+ 1 174.1039 -0.02
  185.0956 C13H13O+ 1 185.0961 -2.62
  186.1039 C13H14O+ 1 186.1039 -0.06
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  67.0545 1131.5 5
  77.0386 2225.7 11
  79.0542 8034.1 42
  91.0542 33428 175
  103.0546 1193.9 6
  105.0698 25605.1 134
  107.0854 3980 20
  115.0542 20292.6 106
  116.062 5169 27
  117.0698 19534.5 102
  119.0853 1629.8 8
  121.0649 1961.5 10
  128.0619 8339.5 43
  129.0698 38256.7 200
  130.0777 32284.2 169
  131.0491 2063.9 10
  131.0854 11920.7 62
  133.1013 1779.9 9
  135.0804 42313.8 221
  140.0618 4452.3 23
  141.0699 4419.2 23
  143.0855 7726 40
  144.0569 4983.8 26
  145.0647 8163.4 42
  145.1011 32610 170
  146.0727 5465.5 28
  153.0698 10464.7 54
  154.0777 4830.4 25
  155.0855 30528.5 159
  156.0937 1606.9 8
  157.0648 22431.9 117
  158.0726 190758.7 999
  159.0804 30999 162
  160.0881 2923.8 15
  161.0962 2891.7 15
  171.0803 11381.2 59
  172.0882 7428.1 38
  173.0961 52929.1 277
  174.1039 2417.5 12
  185.0956 1867.1 9
  186.1039 5847.7 30
//