MassBank Record: MSBNK-BAFG-CSL2311094178
ACCESSION: MSBNK-BAFG-CSL2311094178
RECORD_TITLE: Metamitron; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
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$NAME: Metamitron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C10H10N4O
CH$EXACT_MASS: 202.0855
CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N
CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
CH$LINK: CAS
41394-05-2
CH$LINK: INCHIKEY
VHCNQEUWZYOAEV-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 6.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
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: splash10-0fb9-2910000000-b3a994fe4c69ce3e9a6c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
42.0437 29.3 185
43.0492 2.2 13
44.0591 3.6 22
56.0189 2.2 13
57.0509 8.2 51
59.0274 2.7 17
72.0581 5.2 32
77.0418 33.1 209
79.0565 15.8 99
83.0271 8.4 53
89.0405 9 56
92.0502 6.6 41
93.059 1.6 10
103.0548 2 12
104.0499 91.8 580
105.0582 17.9 113
106.0653 15.3 96
107.0602 2.6 16
116.0488 1.6 10
117.0435 5.7 36
118.0528 5.7 36
119.0607 3.3 20
130.0656 10.1 63
134.0709 5.7 36
145.0401 14.4 91
158.0697 7 44
159.0781 11.1 70
173.069 1.7 10
174.0788 46.5 294
175.0975 157.9 999
203.0928 74.9 473
//