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EA000411.txt
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ACCESSION: EA000411
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0900000000-d15d05d7e417bf245fa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 0.27
65.0386 C5H5+ 1 65.0386 0.51
77.0387 C6H5+ 1 77.0386 1.08
81.0334 C5H5O+ 1 81.0335 -1.13
85.0397 C3H5N2O+ 1 85.0396 0.36
91.0543 C7H7+ 1 91.0542 0.7
92.0495 C6H6N+ 1 92.0495 0.59
95.0492 C6H7O+ 1 95.0491 0.62
104.0496 C7H6N+ 1 104.0495 1.1
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 0.6
119.0605 C7H7N2+ 1 119.0604 0.97
131.073 C9H9N+ 1 131.073 0.68
160.0871 C9H10N3+ 1 160.0869 1.23
188.0821 C10H10N3O+ 1 188.0818 1.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.0447 73102.4 10
65.0386 30128.5 4
77.0387 326522.1 46
81.0334 10608.4 1
85.0397 72472.7 10
91.0543 145719.9 20
92.0495 195231.5 27
95.0492 33301.9 4
104.0496 1375177.1 195
105.0447 96977.3 13
105.0699 31224.3 4
119.0605 1373248.1 195
131.073 17953.8 2
160.0871 7030746.3 999
188.0821 2075925 294
//