ACCESSION: MSBNK-UFZ-UA008201
RECORD_TITLE: Metamitron desamino; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03dr-0900000000-1e7dc0e61e24e4eed283
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0396 C3H5N2O+ 1 85.0396 0.11
  104.0495 C7H6N+ 1 104.0495 0.42
  119.0604 C7H7N2+ 1 119.0604 0.27
  160.0869 C9H10N3+ 1 160.0869 -0.29
  188.0818 C10H10N3O+ 1 188.0818 -0.02
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  85.0396 18470.3 13
  104.0495 93689.5 67
  119.0604 172112.9 124
  160.0869 1386224.9 999
  188.0818 938373.9 676
//