ACCESSION: MSBNK-Keio_Univ-KO002656
RECORD_TITLE: Diethanolamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0007-9000000000-be35c09bcc6cd8c79f05
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  11.300 34653.5 34
  23.500 59406.0 58
  25.800 9901.0 10
  26.900 84158.5 82
  30.500 29703.0 29
  33.500 64356.5 63
  36.700 49505.0 48
  38.800 49505.0 48
  40.200 24752.5 24
  42.000 287129.0 280
  43.100 227723.0 222
  44.100 732674.0 714
  45.100 1024753.5 999
  54.100 59406.0 58
  55.400 168317.0 164
  56.300 29703.0 29
  64.800 14851.5 14
  68.000 44554.5 43
  70.200 193069.5 188
  74.400 79208.0 77
  79.800 14851.5 14
//