ACCESSION: MSBNK-Keio_Univ-KO002652
RECORD_TITLE: Diethanolamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-0900000000-a5ca41984423de95ef78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  33.500 19802.0 1
  41.600 49505.0 1
  46.000 237624.0 1
  49.800 49505.0 1
  52.100 29703.0 1
  55.300 227723.0 1
  56.000 108911.0 1
  60.100 69307.0 1
  61.000 49505.0 1
  62.200 173267.5 1
  68.200 24752.5 1
  69.900 4876242.5 10
  73.000 168317.0 1
  74.200 1455447.0 3
  88.100 27811909.0 55
  88.600 2267329.0 4
  105.500 5074262.5 10
  106.000 508322290.5 999
//