ACCESSION: MSBNK-BAFG-CSL23111027149
RECORD_TITLE: Cocamidopropyl betaine; 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$NAME: Cocamidopropyl betaine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-052f-9120000000-f3752603d339e72750a6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  30.0339 2.8 43
  39.0226 1.8 28
  41.0388 11.3 177
  43.0543 30 471
  55.054 3.5 54
  57.0701 63.6 999
  58.0654 9.6 150
  67.0538 13.5 212
  69.0692 3.1 48
  71.0851 35.1 551
  79.0541 1 15
  81.0693 12.8 201
  83.0849 5.8 91
  85.1005 19.2 301
  93.0686 0.8 12
  95.085 33.5 526
  97.1001 3.4 53
  109.1007 17.6 276
  123.1149 4.5 70
  183.1734 8.3 130
  240.2307 60.9 956
//