MassBank Record: NA003468

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alpha-Santonin; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NA003468
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 105%; 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$NAME: Santonin
CH$NAME: alpha-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: 246.125599999999991496224538423120975494384765625
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$LINK: CHEMSPIDER 191779
CH$LINK: COMPTOX DTXSID7045312
CH$LINK: INCHIKEY XJHDMGJURBVLLE-BOCCBSBMSA-N
CH$LINK: KEGG D00154
CH$LINK: LIPIDMAPS LMPR0103190001
CH$LINK: PUBCHEM CID:221071

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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0a4i-0900000000-85981f795589d4124155
PK$ANNOTATION: 67.0544 C5H7+ 1 67.0542 2.26
  77.0385 C6H5+ 1 77.0386 -1.07
  79.0542 C6H7+ 1 79.0542 -0.06
  91.0542 C7H7+ 1 91.0542 -0.12
  103.0542 C8H7+ 1 103.0542 -0.4
  105.0698 C8H9+ 1 105.0699 -0.38
  107.0857 C8H11+ 1 107.0855 1.7
  115.0542 C9H7+ 1 115.0542 -0.29
  116.062 C9H8+ 1 116.0621 -0.67
  117.0699 C9H9+ 1 117.0699 0.06
  128.062 C10H8+ 1 128.0621 -0.29
  129.0699 C10H9+ 1 129.0699 0.07
  130.0777 C10H10+ 1 130.0777 -0.16
  131.0492 C9H7O+ 1 131.0491 0.38
  131.0856 C10H11+ 1 131.0855 0.54
  135.0805 C9H11O+ 1 135.0804 0.15
  140.0621 C11H8+ 1 140.0621 0.17
  141.0697 C11H9+ 1 141.0699 -1.14
  143.0857 C11H11+ 1 143.0855 0.89
  144.0569 C10H8O+ 1 144.057 -0.76
  145.0647 C10H9O+ 1 145.0648 -0.34
  145.1012 C11H13+ 1 145.1012 0.13
  146.0729 C10H10O+ 1 146.0726 2.06
  153.0699 C12H9+ 1 153.0699 -0.05
  154.0778 C12H10+ 1 154.0777 0.73
  155.0856 C12H11+ 1 155.0855 0.23
  157.0648 C11H9O+ 1 157.0648 0.37
  158.0727 C11H10O+ 1 158.0726 0.26
  159.0806 C11H11O+ 1 159.0804 0.83
  171.0804 C12H11O+ 1 171.0804 -0.19
  172.0878 C12H12O+ 1 172.0883 -2.94
  173.0961 C12H13O+ 1 173.0961 -0.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0544 907.5 9
  77.0385 2208.6 22
  79.0542 6073.6 62
  91.0542 25749.2 265
  103.0542 1644.9 16
  105.0698 15967.2 164
  107.0857 1987.8 20
  115.0542 22581.6 232
  116.062 5403.1 55
  117.0699 10136.5 104
  128.062 9761 100
  129.0699 38089.4 392
  130.0777 22585.3 232
  131.0492 2665.1 27
  131.0856 6226.3 64
  135.0805 18862.3 194
  140.0621 4412.9 45
  141.0697 6525.8 67
  143.0857 4696.8 48
  144.0569 3331.5 34
  145.0647 7727 79
  145.1012 9642.3 99
  146.0729 4218.1 43
  153.0699 7106.1 73
  154.0778 3393.6 34
  155.0856 9547.6 98
  157.0648 26156.1 269
  158.0727 97039.4 999
  159.0806 13576.4 139
  171.0804 7884.6 81
  172.0878 2992.6 30
  173.0961 15047.5 154
//