MassBank Record: KO000715



 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: KO000715
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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 141 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052f-8900000000-44f08f124ef85f5547c7 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 44.700 14851.5 1 59.100 13519815.5 907 79.000 24752.5 2 86.000 222772.5 15 93.300 19802.0 1 95.500 99010.0 7 96.700 64356.5 4 99.000 34653.5 2 112.800 9901.0 1 122.800 39604.0 3 141.100 14896054.5 999 //