MassBank Record: MSBNK-BAFG-CSL23111027565
ACCESSION: MSBNK-BAFG-CSL23111027565
RECORD_TITLE: 2-[(Dimethylamino)methyl]benzonitrile; LC-ESI-QTOF; MS2; 40 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$NAME: 2-[(Dimethylamino)methyl]benzonitrile
CH$COMPOUND_CLASS:
CH$FORMULA: C10H12N2
CH$EXACT_MASS: 160.1
CH$SMILES: CN(C)CC1=CC=CC=C1C#N
CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3
CH$LINK: CAS
53369-76-9
CH$LINK: INCHIKEY
LCBWEMRQKBKAEN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 4.371 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073
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: splash10-014r-7900000000-7dbdcc6ff7f5914be0c8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
39.0232 6 13
44.0494 18.1 39
63.0229 22.2 48
65.0381 8.3 18
89.0381 343.6 756
90.0343 21.8 48
91.0548 10.7 23
116.049 453.6 999
117.0573 24.3 53
118.0649 11.1 24
//