MassBank Record: MSBNK-Keio_Univ-KO003797
ACCESSION: MSBNK-Keio_Univ-KO003797
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 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0uk9-2900000000-272fff4a446fcf053de8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
27.400 49505.0 1
36.100 153465.5 2
38.900 64356.5 1
50.000 1549506.5 15
51.000 7009908.0 69
52.100 89109.0 1
52.700 163366.5 2
62.900 84158.5 1
65.100 316832.0 3
68.400 54455.5 1
74.500 39604.0 1
74.900 103960.5 1
76.600 1940596.0 19
77.100 36460432.5 360
77.900 391089.5 4
79.100 4321786.5 43
87.300 34653.5 1
90.200 89109.0 1
93.300 29703.0 1
95.100 1074258.5 11
101.900 282178.5 3
102.900 1940596.0 19
104.900 101039705.0 999
105.600 1594061.0 16
122.200 77876315.5 770
//