MassBank Record: MSBNK-Eawag-EA000401
ACCESSION: MSBNK-Eawag-EA000401
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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-0900000000-7ebbace7bb3df63350bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.73
85.0396 C3H5N2O+ 1 85.0396 0.13
104.0495 C7H6N+ 1 104.0495 0.43
119.0604 C7H7N2+ 1 119.0604 0.46
147.0555 C8H7N2O+ 1 147.0553 1.64
160.0871 C9H10N3+ 1 160.0869 1.04
188.082 C10H10N3O+ 1 188.0818 0.97
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
77.0385 63034.2 5
85.0396 204249.9 17
104.0495 867945.5 75
119.0604 1525675.9 132
147.0555 36406.7 3
160.0871 11464205.7 999
188.082 990072.7 86
//
system version 2.2.8-SNAPSHOT