ACCESSION: MSBNK-Eawag-EA000406
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03di-2900000000-054fcae770e3db33647e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.82
  57.0448 C2H5N2+ 1 57.0447 1.15
  65.0386 C5H5+ 1 65.0386 0.98
  77.0387 C6H5+ 1 77.0386 1.86
  85.0398 C3H5N2O+ 1 85.0396 1.89
  91.0544 C7H7+ 1 91.0542 1.68
  92.0496 C6H6N+ 1 92.0495 1.46
  95.0494 C6H7O+ 1 95.0491 2.3
  104.0496 C7H6N+ 1 104.0495 1.68
  105.0448 C6H5N2+ 1 105.0447 1.19
  105.0701 C8H9+ 1 105.0699 1.84
  110.06 C6H8NO+ 1 110.06 0
  119.0606 C7H7N2+ 1 119.0604 1.64
  130.0652 C9H8N+ 1 130.0651 0.57
  131.0729 C9H9N+ 1 131.073 -0.01
  160.0871 C9H10N3+ 1 160.0869 1.35
  188.0823 C10H10N3O+ 1 188.0818 2.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0386 68234.9 13
  57.0448 182737.4 35
  65.0386 130382.1 25
  77.0387 1192594.7 232
  85.0398 51945.6 10
  91.0544 301928.9 58
  92.0496 706535.4 137
  95.0494 157234.1 30
  104.0496 2306078.9 450
  105.0448 358661.7 69
  105.0701 49339.5 9
  110.06 27812.7 5
  119.0606 2062850.8 402
  130.0652 65574.4 12
  131.0729 72329.7 14
  160.0871 5119390.9 999
  188.0823 426503.3 83
//