ACCESSION: EA000408
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; 15%; R=15000; [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 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  160.0869 1 C9H10N3+ 160.0869 -0.27
  188.0821 1 C10H10N3O+ 188.0818 1.23
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  160.0869 60363.7 4
  188.0821 14525193.8 999
