ACCESSION: MSBNK-UFZ-UP000127
RECORD_TITLE: Gabapentin-lactam; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.072 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 154.1224
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: splash10-0udj-7900000000-62188cc14160fed220a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -2.44
55.0541 C4H7+ 1 55.0542 -2.73
60.0443 C2H6NO+ 1 60.0444 -2.29
65.0385 C5H5+ 1 65.0386 -1.35
67.0542 C5H7+ 1 67.0542 -0.74
69.0698 C5H9+ 1 69.0699 -0.5
70.065 C4H8N+ 1 70.0651 -1.71
72.0444 C3H6NO+ 1 72.0444 -0.08
77.0387 C6H5+ 1 77.0386 0.98
79.0543 C6H7+ 1 79.0542 0.57
81.0699 C6H9+ 1 81.0699 0.56
86.0601 C4H8NO+ 1 86.06 0.37
91.0542 C7H7+ 1 91.0542 0.1
93.0699 C7H9+ 1 93.0699 0.69
95.0855 C7H11+ 1 95.0855 -0.01
100.0757 C5H10NO+ 1 100.0757 -0.09
109.1012 C8H13+ 1 109.1012 0.59
110.0963 C7H12N+ 1 110.0964 -0.72
112.1122 C7H14N+ 1 112.1121 0.67
119.0855 C9H11+ 1 119.0855 -0.24
136.112 C9H14N+ 1 136.1121 -0.65
137.0959 C9H13O+ 1 137.0961 -1.74
154.1226 C9H16NO+ 1 154.1226 -0.32
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
54.0337 12458.6 2
55.0541 11060.5 2
60.0443 20955.9 4
65.0385 8322.6 1
67.0542 444775.6 104
69.0698 76670.4 17
70.065 9536.4 2
72.0444 132928.9 31
77.0387 11948.7 2
79.0543 11151.9 2
81.0699 39044.1 9
86.0601 14945.8 3
91.0542 92612.7 21
93.0699 211561.3 49
95.0855 2669736.5 625
100.0757 9006.4 2
109.1012 160658.1 37
110.0963 8706.5 2
112.1122 126229.7 29
119.0855 73045.1 17
136.112 9206.5 2
137.0959 16668.8 3
154.1226 4263542 999
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