MassBank Record: KO002835



 Ectoine; 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: KO002835
RECORD_TITLE: Ectoine; 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 E011

CH$NAME: Ectoine CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H10N2O2 CH$EXACT_MASS: 142.07423 CH$SMILES: CC(N1)=NC(CC1)C(O)=O CH$IUPAC: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10) CH$LINK: KEGG C06231 CH$LINK: PUBCHEM SID:8474
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 143 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-9800000000-bf2fc5a93de0c97f6d9a PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 42.800 19802.0 1 44.200 108911.0 1 56.200 722773.0 6 62.800 39604.0 1 68.000 4950500.0 40 70.200 34653.5 1 72.900 3628716.5 30 73.800 183168.5 1 79.800 24752.5 1 80.900 14851.5 1 83.400 202970.5 2 84.200 856436.5 7 85.900 198020.0 2 87.000 14851.5 1 97.100 122604083.0 999 98.000 163366.5 1 99.900 143564.5 1 101.000 14707935.5 120 102.000 831684.0 7 108.000 34653.5 1 109.100 34653.5 1 111.000 14851.5 1 114.900 14851.5 1 125.000 693070.0 6 126.200 435644.0 4 143.100 109678327.5 894 171.600 24752.5 1 //