MassBank Record: MSBNK-Keio_Univ-KO003742
ACCESSION: MSBNK-Keio_Univ-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$NAME: Phenylethylamine
CH$NAME: beta-Phenylethylamine
CH$NAME: Phenethylamine
CH$NAME: 2-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$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.
26.600 29703.0 1
39.100 84158.5 2
50.000 69307.0 1
51.100 8910900.0 176
53.100 252475.5 5
65.200 420792.5 8
66.100 118812.0 2
67.000 24752.5 1
69.100 24752.5 1
73.900 49505.0 1
74.800 108911.0 2
76.100 44554.5 1
77.100 50663417.0 999
77.900 594060.0 12
79.100 5717827.5 113
89.100 54455.5 1
90.100 24752.5 1
91.200 34653.5 1
95.000 2123764.5 42
96.300 14851.5 1
102.400 316832.0 6
102.900 2658418.5 52
105.000 534654.0 11
//