ACCESSION: MSBNK-KWR-KW101202
RECORD_TITLE: N-lauroylsarcosine; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-9000000000-6ab408cda3e19eda4248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0548 C3H8NO2+ 1 90.055 -1.95
  108.017 CH4N2O4+ 1 108.0166 4.43
  130.0252 C3H4N3O3+ 1 130.0247 4
  189.2326 C11H29N2+ 1 189.2325 0.34
  254.2107 C15H28NO2+ 1 254.2115 -2.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  90.0548 7544006 999
  108.017 62589.5 8
  130.0252 73063.3 9
  189.2326 141504.8 18
  254.2107 637786.6 84
//