ACCESSION: MSBNK-KWR-KW100303
RECORD_TITLE: 3,3-pentamethylene-4-butyrolactam; 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 1003

CH$NAME: 3,3-pentamethylene-4-butyrolactam
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO
CH$EXACT_MASS: 153.1154
CH$SMILES: O=C1CC2(CCCCC2)CN1
CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
CH$LINK: CAS 64744-50-9
CH$LINK: PUBCHEM CID:47457
CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43180
CH$LINK: COMPTOX DTXSID40215070

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$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 11.360 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 154.1226
MS$FOCUSED_ION: PRECURSOR_M/Z 154.1226
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$SPLASH: splash10-0udi-1900000000-76cbbd88e1d689e90ca8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -2.46
  91.054 C7H7+ 1 91.0542 -2.14
  93.0697 C7H9+ 1 93.0699 -2.29
  95.0853 C7H11+ 1 95.0855 -2.1
  109.1009 C8H13+ 1 109.1012 -2.27
  112.1118 C7H14N+ 1 112.1121 -2.52
  119.0852 C9H11+ 1 119.0855 -2.89
  137.0958 C9H13O+ 1 137.0961 -1.94
  154.1224 C9H16NO+ 1 154.1226 -1.82
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0541 178102.3 5
  91.054 240859.8 7
  93.0697 349298 11
  95.0853 4436499 147
  109.1009 587310.9 19
  112.1118 453699.8 15
  119.0852 839055.2 27
  137.0958 195185 6
  154.1224 30141336 999
//