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MassBank Record: BML00609

Capsaicin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00609
RECORD_TITLE: Capsaicin; LC-ESI-QTOF; MS2; CE 10 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 1.208

CH$NAME: Capsaicin
CH$NAME: (6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
CH$NAME: E-Capsaicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H27NO3
CH$EXACT_MASS: 305.199094
CH$SMILES: CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
CH$IUPAC: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
CH$LINK: CAS 404-86-4
CH$LINK: CHEMSPIDER 1265957
CH$LINK: COMPTOX DTXSID9020241
CH$LINK: INCHIKEY YKPUWZUDDOIDPM-SOFGYWHQSA-N
CH$LINK: KEGG C06866
CH$LINK: NIKKAJI J1.529F
CH$LINK: PUBCHEM CID:1548943

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.899
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 306.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-cf52b4b1849ed3a1c303
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  107.0827 27 6
  107.089 24 5
  109.1012 55 12
  114.0917 72 15
  122.0316 39 8
  133.0986 120 25
  135.1123 69 15
  137.0594 4737 999
  137.0946 156 33
  137.1182 33 7
  137.1411 30 6
  137.1682 64 13
  151.1093 38 8
  153.1313 66 14
  165.1279 26 5
  170.1505 161 34
  182.1541 309 65
  306.1974 84 18
//

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