ACCESSION: MSBNK-LCSB-LU091902
RECORD_TITLE: Metamitron; LC-ESI-QFT; MS2; CE: 30; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6757
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 30
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$CHROMATOGRAPHY: RETENTION_TIME 12.813 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12432340.6875
MS$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$SPLASH: splash10-0udi-0390000000-b528fcec2cda07887552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.17
72.0444 C3H6NO+ 1 72.0444 -0.48
72.0556 C2H6N3+ 1 72.0556 -0.41
77.0386 C6H5+ 1 77.0386 0.58
79.0542 C6H7+ 1 79.0542 0.01
83.0239 C3H3N2O+ 1 83.024 -0.52
89.0385 C7H5+ 1 89.0386 -0.41
95.0492 C6H7O+ 2 95.0491 0.14
100.0506 C3H6N3O+ 1 100.0505 0.52
103.0541 C8H7+ 1 103.0542 -0.91
104.0494 C7H6N+ 1 104.0495 -0.25
106.0651 C7H8N+ 1 106.0651 -0.03
116.0494 C8H6N+ 1 116.0495 -0.86
117.0335 C8H5O+ 2 117.0335 0.14
117.0446 C7H5N2+ 1 117.0447 -0.66
117.0573 C8H7N+ 1 117.0573 0.16
118.0651 C8H8N+ 1 118.0651 -0.06
119.0604 C7H7N2+ 1 119.0604 -0.13
120.0807 C8H10N+ 1 120.0808 -0.5
130.0652 C9H8N+ 1 130.0651 0.64
132.0681 C8H8N2+ 1 132.0682 -0.47
134.0713 C7H8N3+ 2 134.0713 0.4
145.0396 C8H5N2O+ 1 145.0396 -0.05
158.0601 C10H8NO+ 2 158.06 0.12
158.0713 C9H8N3+ 1 158.0713 0.2
159.0791 C9H9N3+ 1 159.0791 0.12
174.0788 C10H10N2O+ 1 174.0788 0.26
175.0978 C9H11N4+ 1 175.0978 -0.09
186.066 C10H8N3O+ 1 186.0662 -0.77
187.0739 C10H9N3O+ 1 187.074 -0.75
203.0927 C10H11N4O+ 1 203.0927 -0.31
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0447 116070.2 12
72.0444 101321 11
72.0556 48704.4 5
77.0386 11312 1
79.0542 109488.3 11
83.0239 75541.8 8
89.0385 46481.5 5
95.0492 26700.8 2
100.0506 25076.8 2
103.0541 9471.5 1
104.0494 361293.2 39
106.0651 295414.3 32
116.0494 13624.7 1
117.0335 35090.2 3
117.0446 18214.9 1
117.0573 12067.3 1
118.0651 12954.9 1
119.0604 30239.2 3
120.0807 12750.2 1
130.0652 78770.4 8
132.0681 13686.3 1
134.0713 27241.1 2
145.0396 477079.3 51
158.0601 19775.9 2
158.0713 31922.8 3
159.0791 9900.7 1
174.0788 518241 56
175.0978 1488250.8 161
186.066 36474.3 3
187.0739 11503.4 1
203.0927 9188670 999
//
