ACCESSION: MSBNK-NaToxAq-NA003465
RECORD_TITLE: alpha-Santonin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-5576afa2293962910df9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.59
  79.0542 C6H7+ 1 79.0542 0.14
  91.0542 C7H7+ 1 91.0542 -0.21
  93.0698 C7H9+ 1 93.0699 -0.32
  103.0542 C8H7+ 1 103.0542 -0.48
  105.0699 C8H9+ 1 105.0699 -0.17
  107.0855 C8H11+ 1 107.0855 -0.01
  115.0542 C9H7+ 1 115.0542 0.18
  116.062 C9H8+ 1 116.0621 -0.34
  117.0699 C9H9+ 1 117.0699 0.13
  119.0853 C9H11+ 1 119.0855 -1.59
  121.065 C8H9O+ 1 121.0648 1.43
  121.1016 C9H13+ 1 121.1012 3.19
  128.062 C10H8+ 1 128.0621 -0.29
  129.0699 C10H9+ 1 129.0699 -0.17
  130.0777 C10H10+ 1 130.0777 -0.39
  131.0855 C10H11+ 1 131.0855 -0.27
  133.1007 C10H13+ 1 133.1012 -3.7
  135.0804 C9H11O+ 1 135.0804 -0.3
  140.0625 C11H8+ 1 140.0621 2.89
  141.07 C11H9+ 1 141.0699 0.92
  143.0856 C11H11+ 1 143.0855 0.36
  144.0571 C10H8O+ 1 144.057 0.62
  144.0927 C11H12+ 1 144.0934 -4.52
  145.0649 C10H9O+ 1 145.0648 0.61
  145.1012 C11H13+ 1 145.1012 0.13
  146.0726 C10H10O+ 1 146.0726 -0.34
  149.0962 C10H13O+ 1 149.0961 0.46
  153.0699 C12H9+ 1 153.0699 0.15
  154.0777 C12H10+ 1 154.0777 0.04
  155.0856 C12H11+ 1 155.0855 0.42
  156.0937 C12H12+ 1 156.0934 2.08
  157.0649 C11H9O+ 1 157.0648 0.46
  158.0726 C11H10O+ 1 158.0726 0.07
  159.0805 C11H11O+ 1 159.0804 0.06
  160.0881 C11H12O+ 1 160.0883 -0.8
  161.0961 C11H13O+ 1 161.0961 0.24
  171.0805 C12H11O+ 1 171.0804 0.08
  172.0882 C12H12O+ 1 172.0883 -0.19
  173.0961 C12H13O+ 1 173.0961 -0.01
  174.1039 C12H14O+ 1 174.1039 -0.02
  185.0953 C13H13O+ 1 185.0961 -4.51
  186.1037 C13H14O+ 1 186.1039 -1.13
  201.127 C14H17O+ 1 201.1274 -1.74
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.0388 1867.9 8
  79.0542 7275.2 31
  91.0542 29377.1 127
  93.0698 1400.7 6
  103.0542 2951 12
  105.0699 26823.8 116
  107.0855 4848.3 21
  115.0542 16794.7 72
  116.062 3578.6 15
  117.0699 22187.6 96
  119.0853 2555.8 11
  121.065 1323.8 5
  121.1016 1405.9 6
  128.062 7024.2 30
  129.0699 28478.4 123
  130.0777 30005.9 130
  131.0855 12898.1 56
  133.1007 1753.4 7
  135.0804 54740.3 237
  140.0625 1937.3 8
  141.07 5556.2 24
  143.0856 8718.6 37
  144.0571 2993.4 13
  144.0927 1895 8
  145.0649 7505.1 32
  145.1012 47740.7 207
  146.0726 6714 29
  149.0962 3635.7 15
  153.0699 12208.9 53
  154.0777 4241.8 18
  155.0856 37076.1 161
  156.0937 1011.1 4
  157.0649 18614.6 80
  158.0726 229983.9 999
  159.0805 35604.1 154
  160.0881 5638.7 24
  161.0961 4543 19
  171.0805 13970.1 60
  172.0882 9412.9 40
  173.0961 88160 382
  174.1039 4536.4 19
  185.0953 1155.2 5
  186.1037 9122.1 39
  201.127 1456.7 6
//