MassBank Record: MSBNK-Keio_Univ-KO003794
ACCESSION: MSBNK-Keio_Univ-KO003794
RECORD_TITLE: Phenylethylamine; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-fc4c40ae6333ed1f04f6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
41.400 29703.0 1
42.800 14851.5 1
44.700 54455.5 1
50.200 64356.5 1
58.800 54455.5 1
69.200 351485.5 1
70.700 9901.0 1
72.900 44554.5 1
76.900 6400996.5 12
79.000 20881209.0 39
79.800 14851.5 1
87.200 59406.0 1
87.400 34653.5 1
89.800 29703.0 1
91.300 19802.0 1
93.100 128713.0 1
95.200 658416.5 1
103.000 22658438.5 42
104.400 2099012.0 4
105.100 534723307.0 999
105.600 7217829.0 13
106.400 19802.0 1
106.800 232673.5 1
112.900 19802.0 1
122.200 2772280.0 5
135.300 14851.5 1
198.600 14851.5 1
//