ACCESSION: EA000406
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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: C10H9N3O1
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$LINK: PUBCHEM CID:181502
CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 157884
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 0.82
  57.0448 1 C2H5N2+ 57.0447 1.15
  65.0386 1 C5H5+ 65.0386 0.98
  77.0387 1 C6H5+ 77.0386 1.86
  85.0398 1 C3H5N2O+ 85.0396 1.89
  91.0544 1 C7H7+ 91.0542 1.68
  92.0496 1 C6H6N+ 92.0495 1.46
  95.0494 1 C6H7O+ 95.0491 2.3
  104.0496 1 C7H6N+ 104.0495 1.68
  105.0448 1 C6H5N2+ 105.0447 1.19
  105.0701 1 C8H9+ 105.0699 1.84
  110.06 1 C6H8NO+ 110.06 0
  119.0606 1 C7H7N2+ 119.0604 1.64
  130.0652 1 C9H8N+ 130.0651 0.57
  131.0729 1 C9H9N+ 131.073 -0.01
  160.0871 1 C9H10N3+ 160.0869 1.35
  188.0823 1 C10H10N3O+ 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
