ACCESSION: MSBNK-Athens_Univ-AU268706
RECORD_TITLE: 3,3-pentamethylene-4-butyrolactam; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.5 eV
AC$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 6.675 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$FOCUSED_ION: BASE_PEAK 154.1225
MS$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$SPLASH: splash10-0udi-5900000000-956940a3835e9974b04d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0539 C4H7+ 1 55.0542 -6.77
  60.0439 C2H6NO+ 1 60.0444 -8.81
  67.0538 C5H7+ 1 67.0542 -6.54
  69.0694 C5H9+ 1 69.0699 -7
  72.0439 C3H6NO+ 1 72.0444 -7.23
  81.0697 C6H9+ 1 81.0699 -2.28
  91.0545 C7H7+ 1 91.0542 2.47
  93.0701 C7H9+ 1 93.0699 2.16
  95.0859 C7H11+ 1 95.0855 3.94
  96.0893 C6[13]CH11+ 1 96.0894 -1.57
  109.1024 C8H13+ 1 109.1012 11.07
  112.1131 C7H14N+ 1 112.1121 8.78
  119.0856 C9H11+ 1 119.0855 0.63
  154.1221 C9H16NO+ 1 154.1226 -3.25
  155.1255 C8[13]CH16NO+ 1 155.1265 -7.04
  156.1281 C7[13]C2H16NO+ 1 156.1299 -11.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0539 8904 10
  60.0439 27232 33
  67.0538 78256 96
  69.0694 24236 29
  72.0439 31540 38
  81.0697 5604 6
  91.0545 11192 13
  93.0701 25200 31
  95.0859 318932 393
  96.0893 17884 22
  109.1024 13892 17
  112.1131 8356 10
  119.0856 7540 9
  154.1221 809644 999
  155.1255 99456 122
  156.1281 5220 6
//