MassBank Record: KW104403

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N-(n-octyl)-2-pyrrolidinone; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW104403
RECORD_TITLE: N-(n-octyl)-2-pyrrolidinone; LC-ESI-ITFT; MS2; CE: 35 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 1044

CH$NAME: N-(n-octyl)-2-pyrrolidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H23NO
CH$EXACT_MASS: 197.1779999999999972715158946812152862548828125
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: CHEMSPIDER 2298449
CH$LINK: COMPTOX DTXSID4036435
CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3033871

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-0002-1900000000-ea040a2d5f0d488c75f3
PK$ANNOTATION: 69.0333 C4H5O+ 1 69.0335 -2.07
  86.06 C4H8NO+ 1 86.06 -0.85
  98.0599 C5H8NO+ 1 98.06 -1.21
  114.0912 C6H12NO+ 1 114.0913 -1.42
  128.1069 C7H14NO+ 1 128.107 -0.8
  142.1225 C8H16NO+ 1 142.1226 -0.68
  156.1382 C9H18NO+ 1 156.1383 -0.59
  198.185 C12H24NO+ 1 198.1852 -1.3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0333 109865.2 1
  86.06 8865525 117
  98.0599 221145.5 2
  114.0912 284588.7 3
  128.1069 754543.3 10
  142.1225 467015.4 6
  156.1382 166334.4 2
  198.185 75181952 999
//