MassBank Record: MSBNK-BAFG-CSL23111027128
ACCESSION: MSBNK-BAFG-CSL23111027128
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: splash10-052e-9000000000-59fcc417e772217c7a37
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
31.0185 10.5 157
37.0076 1.4 21
38.0152 1.4 21
39.0233 18.5 278
41.0393 47.7 717
42.0344 9.2 138
43.0189 2 30
43.0546 7.6 114
44.0498 1.1 16
53.0385 0.8 12
55.0546 4 60
56.0497 10.2 153
58.0656 5.2 78
59.0495 29.3 440
68.0495 4.9 73
69.0691 2.2 33
70.0654 17 255
72.0811 1.1 16
77.0382 1.8 27
79.054 7.3 109
80.0483 0.7 10
81.0573 0.7 10
81.0701 8.5 127
82.0648 2.8 42
83.0728 1 15
84.0797 0.9 13
94.0643 1.8 27
96.0808 5 75
98.0963 66.4 999
108.0811 1.6 24
114.0908 2.9 43
116.1064 5.4 81
156.1372 3.3 49
174.1481 6.9 103
192.1606 0.9 13
//