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MassBank Record: TY000094

Dihydrocapsaicin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000094
RECORD_TITLE: Dihydrocapsaicin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.12.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Dihydrocapsaicin
CH$NAME: Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
CH$NAME: Nonanamide, 8-methyl-N-vanillyl-
CH$NAME: 6,7-Dihydrocapsaicin
CH$NAME: Capsaicin, dihydro-
CH$COMPOUND_CLASS: Natural Product; Capsaicinoid
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: NIKKAJI J126.282C
CH$LINK: PUBCHEM CID:107982
CH$LINK: INCHIKEY XJQPQKLURWNAAH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4041864

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
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$CHROMATOGRAPHY: RETENTION_TIME 1424.469 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0009000000-d78b5f33ed27ef76b59a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  306.2068 498062801 999
  307.2102 95999158 193
  366.2285 128070248 257
  367.2305 33899208 68
  611.4070 26289359 53
  613.4202 43665693 88
//

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