ACCESSION: MSBNK-UFZ-UP000103
RECORD_TITLE: Gabapentin-lactam; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 8.060 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 154.1225
MS$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$SPLASH: splash10-0udi-0900000000-38308f33477dffd0f102
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.92
  69.0699 C5H9+ 1 69.0699 0.36
  72.0444 C3H6NO+ 1 72.0444 -0.17
  91.0542 C7H7+ 1 91.0542 -0.52
  93.0699 C7H9+ 1 93.0699 -0.26
  95.0855 C7H11+ 1 95.0855 -0.57
  109.1011 C8H13+ 1 109.1012 -0.58
  112.112 C7H14N+ 1 112.1121 -0.51
  119.0855 C9H11+ 1 119.0855 -0.03
  137.096 C9H13O+ 1 137.0961 -0.76
  154.1225 C9H16NO+ 1 154.1226 -0.84
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0541 54629.9 8
  69.0699 7757.8 1
  72.0444 13339 1
  91.0542 16352.2 2
  93.0699 32862.5 4
  95.0855 463119.9 68
  109.1011 40206.8 5
  112.112 32322.7 4
  119.0855 24278.5 3
  137.096 6753.6 1
  154.1225 6740145 999
//