ACCESSION: MSBNK-Athens_Univ-AU268703
RECORD_TITLE: 3,3-pentamethylene-4-butyrolactam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2687

CH$NAME: 3,3-pentamethylene-4-butyrolactam
CH$NAME: 2-azaspiro[4.5]decan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO
CH$EXACT_MASS: 153.1153641
CH$SMILES: O=C1CC2(CN1)CCCCC2
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.669 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 154.1217
MS$FOCUSED_ION: PRECURSOR_M/Z 154.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-68af90f8199c3c2032c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0843 C9H11+ 1 119.0855 -9.92
  137.0961 C9H13O+ 1 137.0961 0.01
  154.1218 C9H16NO+ 1 154.1226 -5.74
  155.1249 C8[13]CH16NO+ 1 155.1265 -10.51
  156.1272 C7[13]C2H16NO+ 1 156.1299 -17.32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  119.0843 2780 13
  137.0961 1860 9
  154.1218 206104 999
  155.1249 23704 114
  156.1272 1388 6
//