ACCESSION: MSBNK-Keio_Univ-KO003794
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P062

CH$NAME: Phenylethylamine(2)
CH$NAME: beta-Phenylethylamine
CH$NAME: Phenethylamine
CH$NAME: 2-Phenylethylamine
CH$NAME: Phenylethylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.08915
CH$SMILES: NCCc(c1)cccc1
CH$IUPAC: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
CH$LINK: CAS 64-04-0
CH$LINK: CHEBI 18397
CH$LINK: KEGG C05332
CH$LINK: NIKKAJI J4.833J
CH$LINK: PUBCHEM SID:7711
CH$LINK: INCHIKEY BHHGXPLMPWCGHP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5058773

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-fc4c40ae6333ed1f04f6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.400 29703.0 1
  42.800 14851.5 1
  44.700 54455.5 1
  50.200 64356.5 1
  58.800 54455.5 1
  69.200 351485.5 1
  70.700 9901.0 1
  72.900 44554.5 1
  76.900 6400996.5 12
  79.000 20881209.0 39
  79.800 14851.5 1
  87.200 59406.0 1
  87.400 34653.5 1
  89.800 29703.0 1
  91.300 19802.0 1
  93.100 128713.0 1
  95.200 658416.5 1
  103.000 22658438.5 42
  104.400 2099012.0 4
  105.100 534723307.0 999
  105.600 7217829.0 13
  106.400 19802.0 1
  106.800 232673.5 1
  112.900 19802.0 1
  122.200 2772280.0 5
  135.300 14851.5 1
  198.600 14851.5 1
//