ACCESSION: MSBNK-Univ_Toyama-TY000245
RECORD_TITLE: Capsaicin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.22, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Capsaicin
CH$NAME: (6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
CH$NAME: E-Capsaicin
CH$COMPOUND_CLASS: Natural Product; capsaicinoid
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$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.088717 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 168.142000
MS$FOCUSED_ION: PRECURSOR_M/Z 304.188600

PK$SPLASH: splash10-014i-0900000000-5be0e66854b20d7a5a03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  152.037300 5957.000000 7
  168.067300 20662.000000 23
  168.142000 906872.000000 999
  168.254200 14518.000000 16
  168.366400 18971.000000 21
  168.528500 11537.000000 13
  169.140400 119274.000000 131
  169.365400 3730.000000 4
  170.141600 5402.000000 6
//