MassBank Record: KO002838



 Ectoine; 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: KO002838
RECORD_TITLE: Ectoine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 143 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-f102bd616a1e893030a7 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 41.600 54455.5 3 42.000 1826734.5 95 43.100 108911.0 6 44.000 168317.0 9 54.100 49505.0 3 56.300 2217824.0 116 58.200 34653.5 2 68.100 19138633.0 999 69.900 163366.5 9 73.700 24752.5 1 80.100 198020.0 10 82.100 54455.5 3 83.100 1450496.5 76 96.500 39604.0 2 97.100 1539605.5 80 97.900 64356.5 3 //