ACCESSION: MSBNK-KWR-KW104402
RECORD_TITLE: N-(n-octyl)-2-pyrrolidinone; 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 1044

CH$NAME: N-(n-octyl)-2-pyrrolidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₃NO
CH$EXACT_MASS: 197.1780
CH$SMILES: CCCCCCCCN1CCCC1=O
CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
CH$LINK: CAS 2687-94-7
CH$LINK: PUBCHEM CID:3033871
CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2298449
CH$LINK: COMPTOX DTXSID4036435

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 21.872 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1849
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1852
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$SPLASH: splash10-0002-1900000000-2b105bb636127d62c4a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0334 C4H5O+ 1 69.0335 -1.63
  86.06 C4H8NO+ 1 86.06 -0.94
  98.06 C5H8NO+ 1 98.06 0.03
  114.091 C6H12NO+ 1 114.0913 -2.75
  128.1069 C7H14NO+ 1 128.107 -0.56
  142.1227 C8H16NO+ 1 142.1226 0.07
  198.185 C12H24NO+ 1 198.1852 -1.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0334 189376.9 2
  86.06 9006571 116
  98.06 267591 3
  114.091 379229.8 4
  128.1069 925679.9 12
  142.1227 508092.8 6
  198.185 76955032 999
//