MassBank Record: KO003742

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Phenylethylamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003742
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:50 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 P047

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: COMPTOX DTXSID5058773
CH$LINK: INCHIKEY BHHGXPLMPWCGHP-UHFFFAOYSA-N
CH$LINK: KEGG C05332
CH$LINK: NIKKAJI J4.833J
CH$LINK: PUBCHEM SID:7711

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 50 V

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

PK$SPLASH: splash10-004i-9000000000-d61f8f9b0d593297d010
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  26.6 29703.0 1.0
  39.1 84158.5 2.0
  50.0 69307.0 1.0
  51.1 8910900.0 176.0
  53.1 252476.0 5.0
  65.2 420792.0 8.0
  66.1 118812.0 2.0
  67.0 24752.5 1.0
  69.1 24752.5 1.0
  73.9 49505.0 1.0
  74.8 108911.0 2.0
  76.1 44554.5 1.0
  77.1 5.06634E7 999.0
  77.9 594060.0 12.0
  79.1 5717830.0 113.0
  89.1 54455.5 1.0
  90.1 24752.5 1.0
  91.2 34653.5 1.0
  95.0 2123760.0 42.0
  96.3 14851.5 1.0
  102.4 316832.0 6.0
  102.9 2658420.0 52.0
  105.0 534654.0 11.0
//