ACCESSION: MSBNK-Keio_Univ-KO002838
RECORD_TITLE: Ectoine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-9000000000-f102bd616a1e893030a7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.600 54455.5 3
  42.000 1826734.5 95
  43.100 108911.0 6
  44.000 168317.0 9
  54.100 49505.0 3
  56.300 2217824.0 116
  58.200 34653.5 2
  68.100 19138633.0 999
  69.900 163366.5 9
  73.700 24752.5 1
  80.100 198020.0 10
  82.100 54455.5 3
  83.100 1450496.5 76
  96.500 39604.0 2
  97.100 1539605.5 80
  97.900 64356.5 3
//