ACCESSION: MSBNK-RIKEN_ReSpect-PT104410
RECORD_TITLE: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide, 8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane, 8-methyl-N-vanillyl-6-nonenamide, Capsaicin; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CH$NAME: 8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane
CH$NAME: 8-methyl-N-vanillyl-6-nonenamide
CH$NAME: Capsaicin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Capsaicin
CH$FORMULA: C₁₈H₂₇NO₃
CH$EXACT_MASS: 305.418
CH$SMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
CH$IUPAC: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)
CH$LINK: CAS 404-86-4
CH$LINK: INCHIKEY YKPUWZUDDOIDPM-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 306.20688

PK$SPLASH: splash10-000i-0900000000-4e8f98d1f848f30117d7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  94.0414 202.7 94
  122.0368 286.8 133
  137.0599 2148.0 999
  170.1562 43.32 20
  182.1551 72.58 34
  306.2069 111.1 52
//