MassBank Record: KO002836



 Ectoine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002836
RECORD_TITLE: Ectoine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 143 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kb-9000000000-c161dc8d0c2e9a0da7d6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 41.300 49505.0 1 43.000 74257.5 1 43.900 826733.5 11 56.300 6346541.0 81 56.900 44554.5 1 58.400 39604.0 1 68.100 55678273.5 712 71.200 54455.5 1 73.300 2123764.5 27 74.100 193069.5 2 80.100 138614.0 2 81.200 74257.5 1 83.100 707921.5 9 84.000 683169.0 9 85.800 163366.5 2 97.000 78079286.0 999 98.100 1504952.0 19 99.800 39604.0 1 101.000 2732676.0 35 102.200 227723.0 3 125.200 64356.5 1 143.100 4405945.0 56 //