ACCESSION: MSBNK-Keio_Univ-KO002653
RECORD_TITLE: Diethanolamine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-05g0-9200000000-626e5d5103e3012c611e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  11.600 59406.0 1
  21.700 173267.5 3
  27.600 123762.5 2
  40.900 118812.0 2
  42.200 945545.5 15
  43.900 3257429.0 51
  44.900 3990103.0 63
  46.000 99010.0 2
  55.100 49505.0 1
  60.100 321782.5 5
  60.900 118812.0 2
  62.200 1247526.0 20
  68.100 1287130.0 20
  70.000 63237687.0 999
  71.000 178218.0 3
  71.800 277228.0 4
  74.000 663367.0 10
  85.000 59406.0 1
  88.100 54316886.0 858
  88.600 1326734.0 21
  106.100 41618853.5 657
  248.600 34653.5 1
  271.200 14851.5 1
//