MassBank Record: MSBNK-Keio_Univ-KO002975
ACCESSION: MSBNK-Keio_Univ-KO002975
RECORD_TITLE: Gramine; 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 G041
CH$NAME: Gramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14N2
CH$EXACT_MASS: 174.11570
CH$SMILES: CN(C)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
CH$LINK: CAS
87-52-5
CH$LINK: KEGG
C08304
CH$LINK: NIKKAJI
J10.618F
CH$LINK: PUBCHEM
SID:10502
CH$LINK: INCHIKEY
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3058955
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 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-8a648696af7414a85f14
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
39.200 49505.0 1
46.200 1856437.5 39
63.100 34653.5 1
64.800 19802.0 1
70.100 54455.5 1
72.100 24752.5 1
73.900 34653.5 1
75.600 24752.5 1
80.700 24752.5 1
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84.100 29703.0 1
84.300 29703.0 1
85.900 19802.0 1
88.300 331683.5 7
92.900 24752.5 1
93.800 9901.0 1
96.200 19802.0 1
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101.800 29703.0 1
112.000 64356.5 1
115.000 29703.0 1
116.300 103960.5 2
121.300 24752.5 1
125.000 54455.5 1
128.900 29703.0 1
130.100 47707968.5 999
140.400 99010.0 2
142.600 24752.5 1
156.900 39604.0 1
158.100 925743.5 19
175.300 178218.0 4
//
system version 2.2.6-SNAPSHOT