MassBank Record: MSBNK-BAFG-CSL23111010285
ACCESSION: MSBNK-BAFG-CSL23111010285
RECORD_TITLE: 2-Ethyl-6-methylaniline; LC-ESI-QTOF; MS2; 30 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$NAME: 2-Ethyl-6-methylaniline
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C9H13N
CH$EXACT_MASS: 135.1048
CH$SMILES: CCC1=CC=CC(=C1N)C
CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3
CH$LINK: CAS
24549-06-2
CH$LINK: INCHIKEY
JJVKJJNCIILLRP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7.958 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121
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: splash10-00kf-8900000000-bc9f364ec1cf7a1c7135
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
41.0384 1.1 11
65.0387 9.2 96
77.039 23.2 242
78.0467 4.6 48
79.0542 5.9 61
91.0546 95.4 999
93.0571 6.9 72
93.0693 5.4 56
102.0474 1.5 15
103.0546 21 219
104.0628 17.7 185
106.0655 9.7 101
107.0733 10.8 113
108.0812 9.6 100
115.0545 16.4 171
117.0703 36.2 379
119.0858 21.9 229
120.0809 5.3 55
134.0975 4.5 47
136.113 11.2 117
//