ACCESSION: MSBNK-UFZ-UP000338
RECORD_TITLE: Myristamidopropyl betaine; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 14

CH$NAME: Myristamidopropyl betaine
CH$NAME: carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₄₃N₂O₃⁺
CH$EXACT_MASS: 371.3274
CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O
CH$IUPAC: InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1
CH$LINK: PUBCHEM CID:100998
CH$LINK: INCHIKEY QGCUAFIULMNFPJ-UHFFFAOYSA-O
CH$LINK: CHEMSPIDER 91247

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.604 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 371.3276
MS$FOCUSED_ION: PRECURSOR_M/Z 371.3268
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-014i-9000000000-8671b01d43a8f2aaacaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.15
  69.0698 C5H9+ 1 69.0699 -1.02
  81.0698 C6H9+ 1 81.0699 -1.03
  95.0851 C7H11+ 1 95.0855 -4.34
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  67.0541 2268.9 999
  69.0698 1055.5 464
  81.0698 1513.5 666
  95.0851 1438.6 633
//