ACCESSION: MSBNK-KWR-KW101204
RECORD_TITLE: N-lauroylsarcosine; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1012

CH$NAME: N-lauroylsarcosine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₉NO₃
CH$EXACT_MASS: 271.2147
CH$SMILES: CCCCCCCCCCCC(=O)N(C)CC(O)=O
CH$IUPAC: InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)
CH$LINK: CAS 97-78-9
CH$LINK: PUBCHEM CID:7348
CH$LINK: INCHIKEY BACYUWVYYTXETD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7071
CH$LINK: COMPTOX DTXSID7042011

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.193 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.222
MS$FOCUSED_ION: PRECURSOR_M/Z 272.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0006-9000000000-f15bf301a3c890d8ba5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0547 C3H8NO2+ 1 90.055 -2.46
  102.1407 C7H18+ 1 102.1403 3.46
  118.1099 C5H14N2O+ 1 118.1101 -1.77
  178.0858 C10H12NO2+ 1 178.0863 -2.3
  189.1847 C11H25O2+ 1 189.1849 -1.13
  189.2095 C11H27NO+ 1 189.2087 4.32
  189.2197 C10H27N3+ 1 189.2199 -1.5
  190.1916 C9H24N3O+ 1 190.1914 1.05
  209.0137 C15HN2+ 1 209.0134 1.48
  254.2107 C15H28NO2+ 1 254.2115 -2.88
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  90.0547 6050872.5 999
  102.1407 34721.7 5
  118.1099 38476.5 6
  178.0858 35314.9 5
  189.1847 50007.8 8
  189.2095 48109.8 7
  189.2197 79028.8 13
  190.1916 42673.8 7
  209.0137 40336.7 6
  254.2107 547257.6 90
//