ACCESSION: MSBNK-Keio_Univ-KO002655
RECORD_TITLE: Diethanolamine; 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 D033

CH$NAME: Diethanolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₁₁NO₂
CH$EXACT_MASS: 105.07898
CH$SMILES: OCCNCCO
CH$IUPAC: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
CH$LINK: CAS 111-42-2
CH$LINK: CHEBI 28123
CH$LINK: KEGG C06772
CH$LINK: NIKKAJI J808G
CH$LINK: PUBCHEM SID:8992
CH$LINK: INCHIKEY ZBCBWPMODOFKDW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021932

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$FOCUSED_ION: PRECURSOR_M/Z 106
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0005-9000000000-794a61320b2e8c5a8970
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  27.600 84158.5 16
  29.300 34653.5 7
  39.200 29703.0 6
  41.200 292079.5 56
  42.300 861387.0 164
  43.200 282178.5 54
  44.100 2871290.0 548
  45.000 5232678.5 999
  45.700 108911.0 21
  54.100 69307.0 13
  55.000 663367.0 127
  57.000 64356.5 12
  61.700 29703.0 6
  67.900 341584.5 65
  70.000 1069308.0 204
  71.800 49505.0 9
  78.500 69307.0 13
  87.900 39604.0 8
  95.600 24752.5 5
  122.700 19802.0 4
  368.600 29703.0 6
//