ACCESSION: MSBNK-Keio_Univ-KO004114
RECORD_TITLE: Triethanolamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9100000000-ad4771662a2213681b1c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  40.900 158416.0 5
  42.100 792080.0 24
  43.200 297030.0 9
  44.100 1767328.5 53
  45.000 4173271.5 124
  53.600 9901.0 1
  55.200 118812.0 4
  56.300 118812.0 4
  57.300 74257.5 2
  58.100 252475.5 8
  59.200 44554.5 1
  60.200 183168.5 5
  62.100 118812.0 4
  68.000 1094060.5 33
  69.300 163366.5 5
  70.100 33549538.5 999
  71.800 440594.5 13
  73.000 465347.0 14
  74.100 118812.0 4
  75.900 173267.5 5
  78.800 39604.0 1
  79.800 29703.0 1
  81.100 74257.5 2
  83.300 123762.5 4
  84.100 1920794.0 57
  85.500 54455.5 2
  86.300 970298.0 29
  87.200 202970.5 6
  88.300 15212886.5 453
  94.300 94059.5 3
  96.000 143564.5 4
  96.500 19802.0 1
  101.000 64356.5 2
  102.000 103960.5 3
  102.800 54455.5 2
  106.000 1252476.5 37
  108.200 34653.5 1
  112.100 64356.5 2
  114.200 3420795.5 102
  132.100 4113865.5 122
  133.000 29703.0 1
  150.300 1430694.5 43
//