MassBank Record: MSBNK-BAFG-CSL23111027150
ACCESSION: MSBNK-BAFG-CSL23111027150
RECORD_TITLE: Cocamidopropyl betaine; LC-ESI-QTOF; MS2; 60 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$NAME: Cocamidopropyl betaine
CH$COMPOUND_CLASS:
CH$FORMULA: C19H38N2O3
CH$EXACT_MASS: 342.2882
CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
CH$LINK: CAS
5437-10-5
CH$LINK: INCHIKEY
MRUAUOIMASANKQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 10.623 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2955
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: splash10-0a4l-9000000000-a9da14b361956d5d850b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
30.034 2.3 46
39.0226 3.8 76
41.0388 17.7 355
43.0544 37.5 753
55.0536 5.7 114
57.0699 49.7 999
58.0645 6.2 124
67.0539 11.8 237
69.0691 2.6 52
71.0853 16.9 339
79.053 1.1 22
81.0694 8.4 168
83.084 2.1 42
85.1007 6.5 130
93.0689 0.5 10
95.0844 15.4 309
97.0995 0.8 16
109.1008 4.3 86
123.1138 0.6 12
183.1727 1.9 38
240.2294 3.2 64
//