MassBank Record: BML00768

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

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

ACCESSION: BML00768
RECORD_TITLE: Dihydrocapsaicin; 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 1.271

CH$NAME: Dihydrocapsaicin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H29NO3
CH$EXACT_MASS: 307.214744
CH$SMILES: CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
CH$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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 9.386
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 170
MS$FOCUSED_ION: PRECURSOR_M/Z 306.2074
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-a53f7cfa19d20f2105df
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  141.015 227 5
  170.1544 43309 999
  170.192 1158 27
  170.211 563 13
  170.2378 260 6
  170.2757 731 17
  306.2075 3089 71
//