ACCESSION: MSBNK-Keio_Univ-KO002836
RECORD_TITLE: Ectoine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00kb-9000000000-c161dc8d0c2e9a0da7d6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.300 49505.0 1
  43.000 74257.5 1
  43.900 826733.5 11
  56.300 6346541.0 81
  56.900 44554.5 1
  58.400 39604.0 1
  68.100 55678273.5 712
  71.200 54455.5 1
  73.300 2123764.5 27
  74.100 193069.5 2
  80.100 138614.0 2
  81.200 74257.5 1
  83.100 707921.5 9
  84.000 683169.0 9
  85.800 163366.5 2
  97.000 78079286.0 999
  98.100 1504952.0 19
  99.800 39604.0 1
  101.000 2732676.0 35
  102.200 227723.0 3
  125.200 64356.5 1
  143.100 4405945.0 56
//