ACCESSION: MSBNK-LCSB-LU091952
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 3208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3206
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 NEGATIVE
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 12.837 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 185.0278
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0782
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 326197.1464844
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$SPLASH: splash10-014i-0920000000-8660ab4a7f065551ba13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0346 C8H5O- 2 117.0346 -0.14
  158.0724 C9H8N3- 1 158.0724 -0.06
  185.0596 C10H7N3O- 1 185.0595 0.55
  201.0782 C10H9N4O- 1 201.0782 0.06
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  117.0346 44016.5 999
  158.0724 4324.6 98
  185.0596 18371.9 416
  201.0782 19286.4 437
//