ACCESSION: MSBNK-Eawag-EA000407
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0wou-5900000000-23f6ee41421f470af63c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  57.0447 C2H5N2+ 1 57.0447 -0.26
  65.0386 C5H5+ 1 65.0386 0.82
  77.0386 C6H5+ 1 77.0386 0.69
  91.0542 C7H7+ 1 91.0542 0.04
  92.0495 C6H6N+ 1 92.0495 0.59
  95.0492 C6H7O+ 1 95.0491 0.72
  103.0419 C7H5N+ 1 103.0417 2.52
  104.0495 C7H6N+ 1 104.0495 0.62
  105.0448 C6H5N2+ 1 105.0447 0.34
  119.0604 C7H7N2+ 1 119.0604 0.21
  130.04 C7H4N3+ 1 130.04 0.13
  130.0652 C9H8N+ 1 130.0651 0.65
  131.0734 C9H9N+ 1 131.073 3.66
  160.087 C9H10N3+ 1 160.0869 0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 111235.8 55
  57.0447 184147.5 91
  65.0386 234701.4 116
  77.0386 1785953.3 884
  91.0542 249666.4 123
  92.0495 762727.7 377
  95.0492 228068 112
  103.0419 26996.4 13
  104.0495 2017106.1 999
  105.0448 548547.1 271
  119.0604 1259416.3 623
  130.04 23571.8 11
  130.0652 100367.2 49
  131.0734 45999.7 22
  160.087 1824328.9 903
//