ACCESSION: MSBNK-Keio_Univ-KO003793
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0ab9-0900000000-e3d2be06e661bac2f739
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  36.000 534654.0 1
  43.600 19802.0 1
  50.100 6638620.5 13
  54.000 173267.5 1
  61.100 39604.0 1
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  75.800 113861.5 1
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  90.300 292079.5 1
  102.800 1029704.0 2
  104.400 3717825.5 8
  105.100 493312374.5 999
  105.600 8158424.0 17
  106.900 39604.0 1
  122.200 365906306.5 741
  130.500 54455.5 1
  138.700 14851.5 1
  140.100 123762.5 1
  141.600 14851.5 1
  169.300 49505.0 1
  171.300 99010.0 1
  201.200 24752.5 1
  211.100 9901.0 1
//