ACCESSION: MSBNK-Waters-WA001602
RECORD_TITLE: Capsaicin; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Capsaicin
CH$NAME: (6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
CH$NAME: E-Capsaicin
CH$COMPOUND_CLASS: N/A
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$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 17.780 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0079-0900000000-cc33e4c9792ffbb70d15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100 8 8
  105 12 12
  107 59 59
  109 20 20
  110 8 8
  118 55 55
  120 8 8
  122 874 874
  123 51 51
  124 12 12
  135 27 27
  136 8 8
  137 999 999
  138 74 74
  139 8 8
  306 8 8
  328 8 8
//