MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00023
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00023
RECORD_TITLE: 2,6-Xylidine; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 2,6-Xylidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H11N
CH$EXACT_MASS: 121.08915
CH$SMILES: Cc1cccc(c1N)C
CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
CH$LINK: INCHIKEY
UFFBMTHBGFGIHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6630
CH$LINK: COMPTOX
DTXSID8026307
CH$LINK: PUBCHEM
CID:6896
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 122.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0fb9-9000000000-87bb3c76b8e5f33dd07f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
39.0221 232 65
40.0169 92 26
40.0184 73 20
41.0206 57 16
41.0375 54 15
50.0145 67 19
51.0227 2393 667
52.0180 65 18
53.0378 230 64
65.0388 240 67
66.0465 111 31
67.0290 300 84
68.0323 275 77
77.0386 3586 999
78.0452 99 28
79.0541 415 116
95.0427 113 31
103.0541 221 62
105.0705 56 16
106.0651 385 107
//