ACCESSION: MSBNK-RIKEN-PR100132
RECORD_TITLE: Diethanolamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Diethanolamine
CH$NAME: 2,2'-Iminodiethanol
CH$NAME: 2,2'-Dihydroxydiethylamine
CH$NAME: Bis(2-hydroxyethyl)amine
CH$NAME: Diolamine
CH$NAME: Diethylolamine
CH$NAME: 2-(2-Hydroxyethylamino)ethanol
CH$COMPOUND_CLASS: Amino alcohol
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: CHEMSPIDER 10606053
CH$LINK: KEGG C06772
CH$LINK: PUBCHEM CID:8113
CH$LINK: INCHIKEY ZBCBWPMODOFKDW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021932

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 106.08677
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-cd466740723ff131d76f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  88.0778 19.4 24
  106.0293 13.52 16
  106.0868 823.8 999
//