ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY WQXNXVUDBPYKBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50869280

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
//