ACCESSION: MSBNK-Keio_Univ-KO002837
RECORD_TITLE: Ectoine; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 143
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-9000000000-f7c08bb35691ac50507f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  41.000 49505.0 1
  42.100 1148516.0 19
  44.000 584159.0 10
  55.300 54455.5 1
  56.200 5475253.0 91
  57.200 118812.0 2
  68.000 59891149.0 999
  69.800 64356.5 1
  73.100 133663.5 2
  76.100 14851.5 1
  80.000 282178.5 5
  81.100 79208.0 1
  82.200 49505.0 1
  83.300 2242576.5 37
  84.200 183168.5 3
  97.100 13371300.5 223
  98.100 727723.5 12
  101.100 118812.0 2
  142.900 94059.5 2
//