MassBank Record: MSBNK-Keio_Univ-KO003793
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
62.100 34653.5 1
63.300 44554.5 1
68.200 440594.5 1
69.100 326733.0 1
72.900 69307.0 1
75.800 113861.5 1
76.800 84158.5 1
77.100 69307.0 1
79.200 301980.5 1
87.000 450495.5 1
88.900 89109.0 1
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
//