ACCESSION: MSBNK-BAFG-CSL23111027117
RECORD_TITLE: Triisopropanolamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-000f-9000000000-1018b9c7c6f397f1ad64
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  31.0183 16.3 278
  37.0079 3.6 61
  38.0158 3 51
  39.0237 38.6 659
  41.0392 58.5 999
  42.034 11.7 199
  43.0179 3.3 56
  43.0422 0.7 11
  43.0542 4.8 81
  44.0501 1.5 25
  53.0388 1.2 20
  54.0331 1.1 18
  55.0542 1.8 30
  56.0493 5.5 93
  58.0651 3.7 63
  59.0491 21.1 360
  68.0498 9.1 155
  70.0646 11.8 201
  72.0805 1.1 18
  77.0389 1.8 30
  79.0538 3.4 58
  80.05 1.6 27
  81.0572 0.9 15
  81.0687 1.3 22
  82.0645 4.1 70
  83.0724 0.7 11
  84.0804 0.8 13
  94.0655 0.8 13
  96.0798 1.3 22
  98.0963 3.9 66
  108.0796 0.7 11
//