MassBank Record: MSBNK-Eawag-EA000412
ACCESSION: MSBNK-Eawag-EA000412
RECORD_TITLE: Metamitron-desamino; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-2900000000-143b6165e0072b6df529
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
57.0447 C2H5N2+ 1 57.0447 -0.78
65.0386 C5H5+ 1 65.0386 0.36
77.0386 C6H5+ 1 77.0386 0.82
85.0397 C3H5N2O+ 1 85.0396 0.83
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 0.48
95.0492 C6H7O+ 1 95.0491 0.2
103.0417 C7H5N+ 1 103.0417 0.96
104.0495 C7H6N+ 1 104.0495 0.62
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.32
110.06 C6H8NO+ 1 110.06 -0.82
119.0604 C7H7N2+ 1 119.0604 0.55
130.0653 C9H8N+ 1 130.0651 1.11
131.073 C9H9N+ 1 131.073 0.68
160.0871 C9H10N3+ 1 160.0869 0.85
188.0818 C10H10N3O+ 1 188.0818 -0.31
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0385 45162 11
57.0447 107737.7 28
65.0386 75495.5 19
77.0386 776143.6 205
85.0397 30056.8 7
91.0542 231428.7 61
92.0495 477179 126
95.0492 121974.9 32
103.0417 10835.2 2
104.0495 1613768.5 426
105.0447 239560.2 63
105.0699 31648.2 8
110.06 7794.3 2
119.0604 1400323.3 370
130.0653 39671.7 10
131.073 49801.6 13
160.0871 3776162.5 999
188.0818 297088.8 78
//