ACCESSION: MSBNK-Eawag-EA005814
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35%; 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 58
CH$NAME: Metamitron
CH$NAME: 4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10N4O
CH$EXACT_MASS: 202.0860
CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
CH$LINK: CAS
41394-05-2
CH$LINK: KEGG
C10930
CH$LINK: PUBCHEM
CID:38854
CH$LINK: INCHIKEY
VHCNQEUWZYOAEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35563
CH$LINK: COMPTOX
DTXSID7047568
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 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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.093
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
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: splash10-00b9-0900000000-e232672318891e35d75d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0444 C3H6NO+ 1 72.0444 0.14
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.55
83.024 C3H3N2O+ 1 83.024 0.25
89.0386 C7H5+ 1 89.0386 0.26
91.0542 C7H7+ 1 91.0542 0.15
93.0575 C6H7N+ 1 93.0573 1.93
94.0652 C6H8N+ 1 94.0651 0.58
100.0506 C3H6N3O+ 1 100.0505 0.42
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.52
106.0652 C7H8N+ 1 106.0651 0.61
115.0542 C9H7+ 1 115.0542 -0.32
116.0495 C8H6N+ 1 116.0495 0.55
117.0335 C8H5O+ 1 117.0335 0.42
117.0449 C7H5N2+ 1 117.0447 1.41
117.0574 C8H7N+ 1 117.0573 0.51
118.0652 C8H8N+ 1 118.0651 0.29
119.0604 C7H7N2+ 1 119.0604 0.04
120.0808 C8H10N+ 1 120.0808 0.45
130.0652 C9H8N+ 1 130.0651 0.49
131.049 C9H7O+ 1 131.0491 -0.93
132.0683 C8H8N2+ 1 132.0682 0.46
132.0807 C9H10N+ 1 132.0808 -0.19
134.0601 C8H8NO+ 1 134.06 0.82
134.0713 C7H8N3+ 1 134.0713 0.05
143.0605 C9H7N2+ 1 143.0604 0.53
145.0397 C8H5N2O+ 1 145.0396 0.56
148.0755 C9H10NO+ 1 148.0757 -1.02
158.0601 C10H8NO+ 1 158.06 0.31
158.0713 C9H8N3+ 1 158.0713 0.48
174.0789 C10H10N2O+ 1 174.0788 0.89
175.0868 C10H11N2O+ 1 175.0866 0.97
175.0979 C9H11N4+ 1 175.0978 0.67
186.0662 C10H8N3O+ 1 186.0662 0.06
187.074 C10H9N3O+ 1 187.074 0.04
203.0927 C10H11N4O+ 1 203.0927 0.01
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
72.0444 26724.8 47
77.0386 17815.1 31
79.0543 78957.7 140
83.024 5049 9
89.0386 18269.2 32
91.0542 4013.9 7
93.0575 2073.8 3
94.0652 4583.2 8
100.0506 11640.2 20
103.0542 8233.4 14
104.0495 145888.8 260
106.0652 246555.9 439
115.0542 2207.3 3
116.0495 17182.9 30
117.0335 5391.1 9
117.0449 3635.7 6
117.0574 11012.8 19
118.0652 8394.2 14
119.0604 21070.6 37
120.0808 19876.7 35
130.0652 133733.3 238
131.049 1736.8 3
132.0683 9936.8 17
132.0807 6175.2 11
134.0601 6653.6 11
134.0713 7164.2 12
143.0605 6401.9 11
145.0397 143557.4 255
148.0755 2882.2 5
158.0601 34692.1 61
158.0713 14563 25
174.0789 435923.8 777
175.0868 65641.6 117
175.0979 560252.8 999
186.0662 27243.9 48
187.074 5835.7 10
203.0927 89105.5 158
//
