ACCESSION: MSBNK-BAFG-CSL23111027116
RECORD_TITLE: Triisopropanolamine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Triisopropanolamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₂₁NO₃
CH$EXACT_MASS: 191.1521
CH$SMILES: CC(CN(CC(C)O)CC(C)O)O
CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3
CH$LINK: CAS 122-20-3
CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.182 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 192.1594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-052g-9000000000-649316ca1f68005b67ec
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.0342 0.7 10
  31.0183 13.1 201
  37.0073 3.1 47
  38.0156 2.1 32
  39.0235 27 415
  41.0392 64.7 995
  42.0345 12.3 189
  43.0182 1.7 26
  43.0549 10.6 163
  44.0499 1.9 29
  55.0546 6.9 106
  56.05 15.1 232
  57.057 1 15
  58.0654 7.1 109
  59.0495 44.7 688
  68.0492 7.2 110
  69.0696 2.8 43
  70.0653 25.7 395
  72.0809 2.1 32
  77.0388 1.7 26
  79.0545 12 184
  80.049 1.3 20
  81.0571 2 30
  81.0698 10.8 166
  82.0651 5.5 84
  83.0724 1.5 23
  84.0807 2.2 33
  94.0649 3.2 49
  96.0807 6.3 96
  98.0964 64.9 999
  108.0801 2.1 32
  112.1106 0.8 12
  114.0903 1.2 18
  116.1072 2.2 33
  156.1392 1 15
  174.1472 0.7 10
//