ACCESSION: MSBNK-Eawag-EA009311
RECORD_TITLE: Metribuzin-diketo; 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 93
CH$NAME: Metribuzin-diketo
CH$NAME: 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12N4O2
CH$EXACT_MASS: 184.0960
CH$SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
CH$IUPAC: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
CH$LINK: CAS
56507-37-0
CH$LINK: PUBCHEM
CID:41909
CH$LINK: INCHIKEY
AHBXXEZLRFCZSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38241
CH$LINK: COMPTOX
DTXSID9037616
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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 185.1036
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1033
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: splash10-052r-1900000000-537ee3525afe4949ba09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.64
58.0651 C3H8N+ 1 58.0651 -0.79
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.84
68.0495 C4H6N+ 1 68.0495 0.06
69.0083 C2HN2O+ 1 69.0083 -0.42
69.0699 C5H9+ 1 69.0699 -0.24
70.0287 C3H4NO+ 1 70.0287 -0.57
70.0651 C4H8N+ 1 70.0651 0.06
74.0349 CH4N3O+ 1 74.0349 -0.11
82.0651 C5H8N+ 1 82.0651 -0.56
83.024 C3H3N2O+ 1 83.024 0.01
83.0601 C4H7N2+ 1 83.0604 -2.95
83.0729 C5H9N+ 1 83.073 -0.97
84.0445 C4H6NO+ 1 84.0444 1.66
84.0807 C5H10N+ 1 84.0808 -0.66
85.0885 C5H11N+ 1 85.0886 -0.6
95.0606 C5H7N2+ 1 95.0604 2.69
96.0443 C5H6NO+ 1 96.0444 -0.52
97.076 C5H9N2+ 1 97.076 -0.46
99.0916 C5H11N2+ 1 99.0917 -0.55
100.0506 C3H6N3O+ 1 100.0505 0.32
101.0345 C3H5N2O2+ 1 101.0346 -0.63
101.0458 C2H5N4O+ 1 101.0458 -0.17
110.06 C6H8NO+ 1 110.06 -0.46
111.0678 C6H9NO+ 1 111.0679 -0.5
112.0141 C3H2N3O2+ 1 112.0142 -0.83
114.0423 C4H6N2O2+ 1 114.0424 -0.95
124.0505 C5H6N3O+ 1 124.0505 -0.15
125.0708 C6H9N2O+ 1 125.0709 -1.03
126.0661 C5H8N3O+ 1 126.0662 -0.86
127.0868 C6H11N2O+ 1 127.0866 1.66
140.0818 C6H10N3O+ 1 140.0818 -0.13
141.0657 C6H9N2O2+ 1 141.0659 -0.88
141.0895 C6H11N3O+ 1 141.0897 -1.02
142.0739 C6H10N2O2+ 1 142.0737 1.34
143.0814 C6H11N2O2+ 1 143.0815 -0.66
154.0608 C6H8N3O2+ 1 154.0611 -2.1
156.0892 C7H12N2O2+ 1 156.0893 -0.76
157.1083 C6H13N4O+ 1 157.1084 -0.37
169.0719 C6H9N4O2+ 1 169.072 -0.43
185.1032 C7H13N4O2+ 1 185.1033 -0.39
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.0698 134847.8 149
58.0651 2061.1 2
65.0386 4072.1 4
67.0542 28206.4 31
68.0495 11482.3 12
69.0083 28719.4 31
69.0699 112569.2 125
70.0287 8156.9 9
70.0651 5197 5
74.0349 5424.2 6
82.0651 21237.8 23
83.024 9770.9 10
83.0601 2673.1 2
83.0729 10343.5 11
84.0445 2718.7 3
84.0807 38037.7 42
85.0885 2729.4 3
95.0606 3594.4 3
96.0443 25198.5 28
97.076 12510.6 13
99.0916 4683.8 5
100.0506 8921.4 9
101.0345 44453.7 49
101.0458 8781.6 9
110.06 76971.3 85
111.0678 130932.4 145
112.0141 36059 40
114.0423 12399.4 13
124.0505 2801.3 3
125.0708 26090.3 29
126.0661 4410.8 4
127.0868 4338.2 4
140.0818 4928 5
141.0657 90991.1 101
141.0895 10322.7 11
142.0739 3863.7 4
143.0814 5833.7 6
154.0608 4686.1 5
156.0892 63258.5 70
157.1083 705965.1 784
169.0719 49852.8 55
185.1032 898607.3 999
//
