ACCESSION: MSBNK-Keio_Univ-KO002654
RECORD_TITLE: Diethanolamine; 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 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 30 V

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

PK$SPLASH: splash10-00dm-9000000000-74add71de850cb4c8e2d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  20.100 94059.5 6
  27.700 44554.5 3
  29.900 24752.5 2
  41.000 519802.5 34
  42.200 2059408.0 136
  43.000 311881.5 21
  44.000 5698025.5 376
  45.000 8811890.0 581
  53.000 74257.5 5
  55.200 391089.5 26
  56.000 44554.5 3
  57.100 49505.0 3
  60.000 54455.5 4
  60.900 74257.5 5
  61.900 202970.5 13
  66.000 54455.5 4
  68.000 1396041.0 92
  68.600 59406.0 4
  70.000 15158431.0 999
  72.000 178218.0 12
  72.800 29703.0 2
  73.900 99010.0 7
  88.100 2698022.5 178
  106.000 405941.0 27
//