ACCESSION: MSBNK-Keio_Univ-KO004113
RECORD_TITLE: Triethanolamine; 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 T022

CH$NAME: Triethanolamine
CH$NAME: Trolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₅NO₃
CH$EXACT_MASS: 149.10519
CH$SMILES: OCCN(CCO)CCO
CH$IUPAC: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
CH$LINK: CAS 102-71-6
CH$LINK: CHEBI 28621
CH$LINK: KEGG C06771
CH$LINK: NIKKAJI J805B
CH$LINK: PUBCHEM SID:8991
CH$LINK: INCHIKEY GSEJCLTVZPLZKY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021392

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$FOCUSED_ION: PRECURSOR_M/Z 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ue9-3900000000-2610bf9e1d6b422b2581
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.000 39604.0 1
  44.200 143564.5 2
  45.200 351485.5 5
  49.800 34653.5 1
  55.100 64356.5 1
  57.300 39604.0 1
  60.200 64356.5 1
  62.100 44554.5 1
  67.200 29703.0 1
  68.000 202970.5 3
  68.800 168317.0 2
  70.100 14707935.5 191
  72.200 584159.0 8
  73.300 2183170.5 28
  76.000 673268.0 9
  77.000 44554.5 1
  79.000 94059.5 1
  81.200 64356.5 1
  84.300 2183170.5 28
  86.200 1113862.5 14
  87.200 207921.0 3
  88.200 24826757.5 322
  94.600 24752.5 1
  95.800 183168.5 2
  96.400 193069.5 3
  101.200 252475.5 3
  102.000 148515.0 2
  103.000 59406.0 1
  104.000 29703.0 1
  106.000 4361390.5 57
  111.900 69307.0 1
  114.200 13405954.0 174
  115.100 346535.0 4
  132.100 48108959.0 624
  133.200 435644.0 6
  150.300 77079285.0 999
//