ACCESSION: MSBNK-UFZ-UP000154
RECORD_TITLE: Gabapentin-lactam; LC-ESI-ITFT; MS2; CE: 95%; 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 95 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.256 min
AC$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: splash10-0f6t-9400000000-f49b1950079b28a5354d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -2.97
55.0541 C4H7+ 1 55.0542 -2.14
60.0442 C2H6NO+ 1 60.0444 -2.8
67.0542 C5H7+ 1 67.0542 -0.78
69.0698 C5H9+ 1 69.0699 -1.1
72.0444 C3H6NO+ 1 72.0444 -0.48
77.0386 C6H5+ 1 77.0386 0.64
79.0542 C6H7+ 1 79.0542 0.2
81.0699 C6H9+ 1 81.0699 0.19
86.0601 C4H8NO+ 1 86.06 1.13
91.0542 C7H7+ 1 91.0542 -0.2
93.0699 C7H9+ 1 93.0699 0.27
95.0855 C7H11+ 1 95.0855 -0.09
100.0758 C5H10NO+ 1 100.0757 0.9
109.1012 C8H13+ 1 109.1012 0.32
110.0964 C7H12N+ 1 110.0964 -0.06
112.1121 C7H14N+ 1 112.1121 0.16
119.0855 C9H11+ 1 119.0855 -0.25
136.1125 C9H14N+ 1 136.1121 3.1
137.0959 C9H13O+ 1 137.0961 -1.53
154.1226 C9H16NO+ 1 154.1226 -0.23
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
54.0337 2999 5
55.0541 2330.8 4
60.0442 4240.8 8
67.0542 117935.9 232
69.0698 13529.6 26
72.0444 34631.2 68
77.0386 1935.4 3
79.0542 3282 6
81.0699 7040.3 13
86.0601 2094.1 4
91.0542 19609.2 38
93.0699 53588.2 105
95.0855 507490.8 999
100.0758 2084.5 4
109.1012 25354.9 49
110.0964 1361.9 2
112.1121 17655 34
119.0855 9815.2 19
136.1125 2550.5 5
137.0959 2616 5
154.1226 318721.5 627
//
