MassBank Record: MSBNK-BAFG-CSL23111012742
ACCESSION: MSBNK-BAFG-CSL23111012742
RECORD_TITLE: (S)-N-methyl-pregabalin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: (S)-N-methyl-pregabalin
CH$COMPOUND_CLASS:
CH$FORMULA: C9H19NO2
CH$EXACT_MASS: 173.1416
CH$SMILES: CC(C)CC(CC(=O)O)CNC
CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12)
CH$LINK: CAS
1155843-61-0
CH$LINK: INCHIKEY
MADUVMLGQASXOK-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.84 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-9000000000-c848eee4c87efda2550e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
37.0076 2.3 23
38.0154 2.3 23
39.0232 19.8 204
41.0389 25.8 265
42.0339 2 20
43.0183 6.8 70
43.0545 8.6 88
44.05 6.6 68
45.0338 4.9 50
53.0389 5.5 56
55.0182 19.9 205
55.0548 96.9 999
56.0496 2.4 24
57.0699 3.9 40
58.0288 5.6 57
59.0493 11 113
65.0392 2.4 24
67.0412 4.2 43
67.054 2.2 22
68.0504 1.1 11
69.0343 2.2 22
69.0702 4.8 49
70.0654 19 195
77.0396 3.2 32
79.0537 5.1 52
80.0497 2.2 22
81.0564 1.3 13
81.0691 1.9 19
82.0652 7.7 79
83.0492 1.9 19
83.0858 9 92
91.0543 4.2 43
94.0653 5.4 55
96.0809 2.3 23
105.0689 1.1 11
//