ACCESSION: MSBNK-UFZ-UP000250
RECORD_TITLE: Myristamidopropyl betaine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 13.601 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 371.327
MS$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$SPLASH: splash10-014i-2090000000-3f1ea519c9552036ec0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.26
  57.0697 C4H9+ 1 57.0699 -3.58
  67.0542 C5H7+ 1 67.0542 -0.94
  69.0697 C5H9+ 1 69.0699 -2.16
  71.0855 C5H11+ 1 71.0855 0.2
  81.0699 C6H9+ 1 81.0699 0.21
  83.0854 C6H11+ 1 83.0855 -0.94
  85.1013 C6H13+ 1 85.1012 1.59
  95.0855 C7H11+ 1 95.0855 -0.03
  109.1011 C8H13+ 1 109.1012 -1.02
  123.1167 C9H15+ 1 123.1168 -0.99
  268.2637 C17H34NO+ 1 268.2635 0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0541 2130.3 13
  57.0697 4650.1 30
  67.0542 4978.1 32
  69.0697 3664 23
  71.0855 5847.8 37
  81.0699 8377.3 54
  83.0854 2106.9 13
  85.1013 4024.2 26
  95.0855 11733.7 75
  109.1011 5694.2 36
  123.1167 3261.1 21
  268.2637 154479.5 999
//