MassBank Record: KO002975



 Gramine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 82.900 74257.5 2 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 97.200 29703.0 1 101.800 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 //