MassBank Record: MSBNK-BAFG-CSL23111010893
ACCESSION: MSBNK-BAFG-CSL23111010893
RECORD_TITLE: Methyl-N-(3-amino-2-methylphenyl)carbamate; LC-ESI-QTOF; MS2; 60 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$NAME: Methyl-N-(3-amino-2-methylphenyl)carbamate
CH$COMPOUND_CLASS:
CH$FORMULA: C9H12N2O2
CH$EXACT_MASS: 180.0899
CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N
CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12)
CH$LINK: CAS
157563-54-7
CH$LINK: INCHIKEY
VYRAHTPNSYEFTK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.424 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0972
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: splash10-004i-9300000000-0e95360eb7098f319d46
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
50.0269 0.9 29
63.0293 0.6 19
66.0507 1.5 48
67.0488 0.7 22
77.0447 30.7 999
78.0403 2.3 74
79.046 2.5 81
79.058 7 227
80.0551 1.7 55
89.0456 0.5 16
91.0477 0.5 16
93.0609 1.6 52
94.07 2.3 74
104.0533 1.8 58
105.0473 4.3 139
106.0591 7.9 257
107.0721 1.1 35
121.0788 1.2 39
134.0495 2.7 87
//
system version 2.2.8-SNAPSHOT