ACCESSION: MSBNK-RIKEN_ReSpect-PS021002
RECORD_TITLE: Diolamine, 2,2'-Iminodiethanol, 2,2'-Dihydroxydiethylamine, Diethanolamine, Bis(2-hydroxyethyl)amine, Diethylolamine, 2-(2-Hydroxyethylamino)ethanol; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, D0681.
COMMENT: PRIMe compound in-house ID 210
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Diolamine
CH$NAME: 2,2'-Iminodiethanol
CH$NAME: 2,2'-Dihydroxydiethylamine
CH$NAME: Diethanolamine
CH$NAME: Bis(2-hydroxyethyl)amine
CH$NAME: Diethylolamine
CH$NAME: 2-(2-Hydroxyethylamino)ethanol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C₄H₁₁NO₂
CH$EXACT_MASS: 105.137
CH$SMILES: C(CO)NCCO
CH$IUPAC: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
CH$LINK: CAS 111-42-2
CH$LINK: KEGG C06772
CH$LINK: PUBCHEM CID:8113
CH$LINK: INCHIKEY ZBCBWPMODOFKDW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 106.11

PK$SPLASH: splash10-059f-9200000000-d592ce847a145aa377ba
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  28.0 2568.0 32
  41.0 4827.0 59
  42.0 21131.0 259
  43.0 17465.0 214
  44.0 52097.0 639
  45.0 39383.0 483
  69.0 6780.0 83
  70.0 81398.0 999
  87.0 12207.0 150
  88.0 67606.0 830
  105.0 14154.0 174
  106.0 58534.0 718
//