ACCESSION: MSBNK-Keio_Univ-KO004115
RECORD_TITLE: Triethanolamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dl-9000000000-3099cf0c685e5aa6736f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.200 301980.5 28
  42.200 1138615.0 104
  43.000 301980.5 28
  44.100 2648517.5 242
  44.900 6287135.0 575
  55.100 277228.0 25
  56.200 242574.5 22
  57.300 113861.5 10
  58.100 153465.5 14
  59.100 29703.0 3
  60.300 49505.0 5
  68.200 980199.0 90
  69.000 44554.5 4
  70.000 10930704.0 999
  72.200 178218.0 16
  74.200 257426.0 24
  77.200 54455.5 5
  79.700 19802.0 2
  84.300 148515.0 14
  86.100 143564.5 13
  87.400 34653.5 3
  88.100 1163367.5 106
  96.000 54455.5 5
  102.300 19802.0 2
  103.400 19802.0 2
  106.000 44554.5 4
  106.500 34653.5 3
  112.100 14851.5 1
  113.900 94059.5 9
  131.700 29703.0 3
//