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MassBank Record: BML00491

Santonin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00491
RECORD_TITLE: Santonin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.915

CH$NAME: Santonin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.125594
CH$SMILES: CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
CH$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
CH$LINK: CAS 481-06-1
CH$LINK: CHEMSPIDER 4972
CH$LINK: PUBCHEM CID:5156
CH$LINK: INCHIKEY XJHDMGJURBVLLE-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.741
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-5c9575d52f95c0d37c80
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  103.0527 49 63
  105.0703 317 406
  107.0506 25 32
  107.0839 74 95
  115.0534 410 525
  115.0842 21 27
  116.0629 173 222
  117.0687 161 206
  117.0764 35 45
  119.0868 36 46
  121.0655 37 47
  127.0529 94 120
  128.0617 181 232
  129.0707 457 585
  129.1058 29 37
  130.0779 273 350
  131.045 22 28
  131.0525 55 70
  131.0878 98 126
  133.0552 24 31
  135.0798 550 704
  135.1135 24 31
  140.0545 24 31
  140.0653 29 37
  141.068 103 132
  143.0861 70 90
  144.0564 49 63
  145.06 74 95
  145.068 69 88
  145.0969 122 156
  145.1047 82 105
  146.0768 53 68
  152.0629 24 31
  153.0684 144 184
  154.0786 58 74
  155.085 110 141
  157.0644 255 327
  157.0985 39 50
  158.0724 780 999
  158.1065 55 70
  159.0781 132 169
  160.0873 33 42
  161.093 31 40
  171.0809 139 178
  172.0876 50 64
  173.0954 205 263
  185.0994 21 27
//

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