ACCESSION: MSBNK-UFZ-UP000175
RECORD_TITLE: Gabapentin-lactam; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 7

CH$NAME: Gabapentin-lactam
CH$NAME: 2-azaspiro[4.5]decan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO
CH$EXACT_MASS: 153.1154
CH$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

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.251 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% 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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-00kb-9000000000-e7a8d744311697dd1993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0443 C2H6NO+ 1 60.0444 -1.17
  65.0385 C5H5+ 1 65.0386 -1.23
  67.0542 C5H7+ 1 67.0542 -1.06
  69.0698 C5H9+ 1 69.0699 -1.14
  72.0444 C3H6NO+ 1 72.0444 -0.48
  77.0386 C6H5+ 1 77.0386 0.2
  79.0542 C6H7+ 1 79.0542 -0.32
  80.062 C6H8+ 1 80.0621 -0.44
  81.0699 C6H9+ 1 81.0699 -0.08
  91.0542 C7H7+ 1 91.0542 -0.17
  93.0699 C7H9+ 1 93.0699 -0.08
  95.0855 C7H11+ 1 95.0855 -0.32
  109.1011 C8H13+ 1 109.1012 -0.64
  112.1121 C7H14N+ 1 112.1121 0.46
  119.0852 C9H11+ 1 119.0855 -2.44
  154.1226 C9H16NO+ 1 154.1226 -0.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0443 1761.7 6
  65.0385 6120.3 22
  67.0542 138702.1 515
  69.0698 9703 36
  72.0444 29575.9 109
  77.0386 7058.6 26
  79.0542 5246.7 19
  80.062 4537.7 16
  81.0699 6958.7 25
  91.0542 20931 77
  93.0699 44018.3 163
  95.0855 269044.4 999
  109.1011 5941.8 22
  112.1121 8207.8 30
  119.0852 1188.8 4
  154.1226 40386.2 149
//