ACCESSION: MSBNK-BAFG-CSL23111027119
RECORD_TITLE: Triisopropanolamine; LC-ESI-QTOF; MS2; 70 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$NAME: Triisopropanolamine
CH$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 70
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$SPLASH: splash10-000l-9000000000-1b9d060a7a9f91a4ae09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  31.0184 11.1 276
  35.9996 0.5 12
  37.0078 5.1 127
  38.0033 0.6 14
  38.0158 4.3 107
  39.0236 40.1 999
  41.0394 25.3 630
  42.034 9.4 234
  43.0186 6.5 161
  43.0421 1.6 39
  43.0542 1.5 37
  53.0381 0.5 12
  54.0342 2.3 57
  56.0498 1.2 29
  58.0653 0.7 17
  59.0493 1.7 42
  67.0401 0.4 9
  68.0493 4.9 122
  70.0652 1.5 37
  77.0372 0.7 17
  79.0537 0.4 9
  80.0492 1.4 34
  82.065 1.2 29
//
