ACCESSION: MSBNK-BAFG-CSL23111027115
RECORD_TITLE: Triisopropanolamine; LC-ESI-QTOF; MS2; 30 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 30
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$SPLASH: splash10-0002-9200000000-8d936c0f4bce79c15cc4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  31.0183 8.9 22
  39.0235 12.7 31
  41.0392 50.2 126
  42.0342 10.7 26
  43.055 13 32
  55.0545 14.4 36
  56.0501 21.8 54
  58.0652 13.7 34
  59.0495 84.5 212
  68.0494 4.7 11
  69.0697 10.2 25
  70.0652 41.1 103
  79.0541 18.1 45
  81.0698 33.1 83
  82.0645 4.1 10
  94.0644 5 12
  96.081 24.9 62
  98.0968 396.7 999
  108.0803 4.2 10
  112.1113 5 12
  114.0912 20.8 52
  116.1064 47.9 120
  138.1267 7.7 19
  156.1381 51.4 129
  174.1489 101.4 255
  192.1585 12.2 30
//
