ACCESSION: MSBNK-BAFG-CSL23111027153
RECORD_TITLE: Cocamidopropyl betaine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0006-9000000000-21aa5953b181c643ec5a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.0328 0.5 24
  37.007 0.6 29
  38.0025 0.4 19
  38.0147 0.8 39
  39.0234 7.8 389
  41.0389 20 999
  43.0547 14.2 709
  55.0535 1.9 94
  57.0699 6.2 309
  58.0647 1.3 64
  65.0381 0.9 44
  67.0538 1.8 89
  71.0853 0.6 29
  79.0528 0.7 34
  81.0688 1.1 54
//