ACCESSION: MSBNK-LCSB-LU091901
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 919
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6739
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Metamitron
CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10N4O
CH$EXACT_MASS: 202.0855
CH$SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1
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$LINK: CHEBI
6791
CH$LINK: KEGG
C10930
CH$LINK: PUBCHEM
CID:38854
CH$LINK: INCHIKEY
VHCNQEUWZYOAEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35563
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.812 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12735437.34375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udi-0190000000-3aae928ef4ab1d66159d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.3
72.0444 C3H6NO+ 1 72.0444 -0.42
72.0556 C2H6N3+ 1 72.0556 -0.25
79.0542 C6H7+ 1 79.0542 -0.18
83.024 C3H3N2O+ 1 83.024 -0.41
89.0384 C7H5+ 1 89.0386 -1.76
100.0505 C3H6N3O+ 1 100.0505 -0.2
104.0494 C7H6N+ 1 104.0495 -0.78
106.0651 C7H8N+ 1 106.0651 -0.11
117.0335 C8H5O+ 2 117.0335 0.31
119.0605 C7H7N2+ 1 119.0604 0.93
130.0652 C9H8N+ 1 130.0651 0.24
145.0396 C8H5N2O+ 1 145.0396 0.04
158.0711 C9H8N3+ 1 158.0713 -1.03
174.0788 C10H10N2O+ 1 174.0788 0.06
175.0978 C9H11N4+ 1 175.0978 -0.03
186.066 C10H8N3O+ 1 186.0662 -1.2
203.0927 C10H11N4O+ 1 203.0927 -0.4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0447 49149.6 4
72.0444 54771.9 4
72.0556 16001.2 1
79.0542 50987.6 4
83.024 30648.9 2
89.0384 22761.8 1
100.0505 17772.4 1
104.0494 173355.2 15
106.0651 173978 15
117.0335 19976.8 1
119.0605 17364.3 1
130.0652 42924.6 3
145.0396 240032.3 21
158.0711 12259 1
174.0788 267417.9 23
175.0978 659039.6 57
186.066 23958.9 2
203.0927 11402364 999
//
