MassBank Record: KO002978



 Gramine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002978
RECORD_TITLE: Gramine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9600000000-ad30c2cd79b87e7cf3d8 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 46.000 262376.5 39 55.900 14851.5 2 72.800 49505.0 7 76.900 6717828.5 999 79.400 9901.0 1 95.300 341584.5 51 101.000 64356.5 10 102.100 356436.0 53 102.900 2757428.5 410 128.200 381188.5 57 129.200 44554.5 7 130.000 1960398.0 292 //