ACCESSION: MSBNK-Eawag-EA000413
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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: splash10-0wor-5900000000-32655d2276a693a13e08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.07
57.0447 C2H5N2+ 1 57.0447 -0.61
65.0386 C5H5+ 1 65.0386 0.05
77.0387 C6H5+ 1 77.0386 0.95
81.0335 C5H5O+ 1 81.0335 -0.01
85.0395 C3H5N2O+ 1 85.0396 -1.99
91.0542 C7H7+ 1 91.0542 0.15
92.0495 C6H6N+ 1 92.0495 0.37
95.0492 C6H7O+ 1 95.0491 0.2
103.0416 C7H5N+ 1 103.0417 -0.2
104.0495 C7H6N+ 1 104.0495 0.43
105.0447 C6H5N2+ 1 105.0447 0.05
105.07 C8H9+ 1 105.0699 0.7
110.0601 C6H8NO+ 1 110.06 1
119.0604 C7H7N2+ 1 119.0604 0.38
130.0401 C7H4N3+ 1 130.04 0.59
130.0651 C9H8N+ 1 130.0651 -0.43
131.0729 C9H9N+ 1 131.073 -0.23
142.0653 C10H8N+ 1 142.0651 1.3
160.087 C9H10N3+ 1 160.0869 0.41
188.0823 C10H10N3O+ 1 188.0818 2.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0385 68955.7 50
57.0447 127782.9 93
65.0386 131136.6 96
77.0387 1154627.6 847
81.0335 16458.6 12
85.0395 10855.4 7
91.0542 145704.8 106
92.0495 467172.3 342
95.0492 149454.1 109
103.0416 21306.8 15
104.0495 1361775 999
105.0447 289256 212
105.07 17003 12
110.0601 10678 7
119.0604 860161.2 631
130.0401 9581.5 7
130.0651 65075.4 47
131.0729 33477.6 24
142.0653 12987.1 9
160.087 1214855.6 891
188.0823 40651.8 29
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