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MassBank Record: PR100684

Dihydrocapsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: PR100684
RECORD_TITLE: Dihydrocapsaicin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Dihydrocapsaicin
CH$NAME: Dihydrocapsacine
CH$NAME: 8-Methyl-N-vanillylnonanamide
CH$NAME: N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-nonanamide
CH$COMPOUND_CLASS: Capsaicinoids
CH$FORMULA: C18H29NO3
CH$EXACT_MASS: 307.21474
CH$SMILES: CC(C)CCCCCCC(=O)NCc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
CH$LINK: CAS 19408-84-5
CH$LINK: CHEMSPIDER 97096
CH$LINK: PUBCHEM CID:107982
CH$LINK: INCHIKEY XJQPQKLURWNAAH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4041864

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 306.20693
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-4bf71c20819da305ce70
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  170.1565 227.6 999
  306.2069 17.7 78
//

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