ACCESSION: MSBNK-Eawag-EA000405
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 4

CH$NAME: Metamitron-desamino
CH$NAME: 3-Methyl-6-phenyl-1,2,4-triazin-5-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉N₃O
CH$EXACT_MASS: 187.0746
CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2)cc1
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$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.0824
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-03di-0900000000-9909268b761315e986e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.58
  57.0447 C2H5N2+ 1 57.0447 0.1
  65.0386 C5H5+ 1 65.0386 0.05
  77.0386 C6H5+ 1 77.0386 0.82
  85.0397 C3H5N2O+ 1 85.0396 0.71
  91.0542 C7H7+ 1 91.0542 0.04
  92.0495 C6H6N+ 1 92.0495 0.81
  95.0493 C6H7O+ 1 95.0491 1.78
  104.0496 C7H6N+ 1 104.0495 1
  105.0446 C6H5N2+ 1 105.0447 -0.9
  119.0605 C7H7N2+ 1 119.0604 0.63
  131.0725 C9H9N+ 1 131.073 -3.13
  160.0871 C9H10N3+ 1 160.0869 0.98
  188.0817 C10H10N3O+ 1 188.0818 -0.58
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0384 37529.3 3
  57.0447 114026.3 11
  65.0386 31281.6 3
  77.0386 408973.4 42
  85.0397 85110.1 8
  91.0542 137824 14
  92.0495 267123.6 27
  95.0493 38844.1 4
  104.0496 1898682.3 197
  105.0446 91341.1 9
  119.0605 1815524.8 189
  131.0725 30100.9 3
  160.0871 9590204.1 999
  188.0817 2634884 274
//