ACCESSION: MSBNK-Keio_Univ-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
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 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
//