MassBank Record: KO002977



 Gramine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002977
RECORD_TITLE: Gramine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1900000000-18494e76b11d09a6db0a PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 46.000 554456.0 36 56.000 29703.0 2 69.900 123762.5 8 77.000 2564359.0 166 84.000 69307.0 4 85.900 34653.5 2 92.000 9901.0 1 95.000 178218.0 12 101.200 24752.5 2 101.900 232673.5 15 102.900 5524758.0 358 105.200 29703.0 2 105.700 14851.5 1 128.000 886139.5 57 129.500 272277.5 18 130.100 15401005.5 999 146.100 103960.5 7 //