ACCESSION: MSBNK-UFZ-UA008202
RECORD_TITLE: Metamitron desamino; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 82

CH$NAME: Metamitron desamino
CH$NAME: 3-Methyl-6-phenyl-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N₃O
CH$EXACT_MASS: 187.0746
CH$SMILES: Cc1nc(c(nn1)c2ccccc2)O
CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)
CH$LINK: CAS 36993-94-9
CH$LINK: CHEBI 83447
CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 157884
CH$LINK: COMPTOX DTXSID30190483
CH$LINK: PUBCHEM CID:135413636

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.001 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 254.0592
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-0j6r-4900000000-81711d2c632f0564f78c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.01
  85.0395 C3H5N2O+ 1 85.0396 -1.78
  91.0542 C7H7+ 1 91.0542 -0.13
  92.0495 C6H6N+ 1 92.0495 -0.04
  95.0491 C6H7O+ 1 95.0491 -0.23
  104.0495 C7H6N+ 1 104.0495 -0.17
  105.0447 C6H5N2+ 1 105.0447 0
  105.0697 C8H9+ 1 105.0699 -1.8
  119.0603 C7H7N2+ 1 119.0604 -0.24
  130.0651 C9H8N+ 1 130.0651 -0.3
  131.073 C9H9N+ 1 131.073 0.15
  160.0868 C9H10N3+ 1 160.0869 -0.49
  188.0818 C10H10N3O+ 1 188.0818 -0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0386 115594.5 855
  85.0395 1354.4 10
  91.0542 12650 93
  92.0495 37739.1 279
  95.0491 6463.7 47
  104.0495 107488.8 795
  105.0447 20280 150
  105.0697 1695.9 12
  119.0603 76088.1 563
  130.0651 3558 26
  131.073 2709.2 20
  160.0868 134974.1 999
  188.0818 6138.5 45
//