ACCESSION: MSBNK-KWR-KW104404
RECORD_TITLE: N-(n-octyl)-2-pyrrolidinone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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 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$SPLASH: splash10-000i-9100000000-81708e450a26c240914a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0493 C4H6N+ 1 68.0495 -2.79
  69.0333 C4H5O+ 1 69.0335 -2.4
  70.065 C4H8N+ 1 70.0651 -1.76
  86.0599 C4H8NO+ 1 86.06 -1.38
  98.0598 C5H8NO+ 1 98.06 -2.15
  100.0755 C5H10NO+ 1 100.0757 -1.74
  114.0911 C6H12NO+ 1 114.0913 -1.95
  128.1068 C7H14NO+ 1 128.107 -1.4
  130.0775 C10H10+ 1 130.0777 -1.79
  139.063 C7H9NO2+ 1 139.0628 1.94
  142.1225 C8H16NO+ 1 142.1226 -1.01
  156.138 C9H18NO+ 1 156.1383 -1.56
  163.1231 C10H15N2+ 1 163.123 0.82
  164.1517 C7H20N2O2+ 1 164.1519 -1.66
  170.1543 C10H20NO+ 1 170.1539 1.82
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.0493 54000.7 2
  69.0333 239738.1 12
  70.065 77951.2 3
  86.0599 19624300 999
  98.0598 512542.4 26
  100.0755 121942 6
  114.0911 735913.7 37
  128.1068 1927783.4 98
  130.0775 47026.2 2
  139.063 45281.6 2
  142.1225 1072082.5 54
  156.138 281462.5 14
  163.1231 40746.5 2
  164.1517 40393.7 2
  170.1543 51055.4 2
//