ACCESSION: MSBNK-Eawag-EA009312
RECORD_TITLE: Metribuzin-diketo; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 5.9 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: splash10-0bt9-6900000000-8ce5a8485d3bf77bf938
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
57.0698 C4H9+ 1 57.0699 -0.64
59.0239 CH3N2O+ 1 59.024 -1.34
65.0385 C5H5+ 1 65.0386 -0.87
67.0415 C4H5N+ 1 67.0417 -2.4
67.0542 C5H7+ 1 67.0542 -0.84
68.0495 C4H6N+ 1 68.0495 -0.23
69.0083 C2HN2O+ 1 69.0083 -0.71
69.0699 C5H9+ 1 69.0699 -0.39
70.0286 C3H4NO+ 1 70.0287 -1.57
70.0412 C4H6O+ 1 70.0413 -1.23
70.0651 C4H8N+ 1 70.0651 0.06
74.0348 CH4N3O+ 1 74.0349 -1.6
82.0651 C5H8N+ 1 82.0651 -0.43
83.024 C3H3N2O+ 1 83.024 0.01
83.0604 C4H7N2+ 1 83.0604 -0.06
83.0729 C5H9N+ 1 83.073 -0.61
84.0444 C4H6NO+ 1 84.0444 0
84.0807 C5H10N+ 1 84.0808 -1.02
86.0349 C2H4N3O+ 1 86.0349 0.25
95.0605 C5H7N2+ 1 95.0604 1.32
96.0443 C5H6NO+ 1 96.0444 -0.73
97.0757 C5H9N2+ 1 97.076 -2.93
100.0504 C3H6N3O+ 1 100.0505 -0.88
101.0346 C3H5N2O2+ 1 101.0346 0.75
101.0457 C2H5N4O+ 1 101.0458 -0.57
110.0599 C6H8NO+ 1 110.06 -1.09
111.0678 C6H9NO+ 1 111.0679 -0.68
112.0141 C3H2N3O2+ 1 112.0142 -0.2
114.0424 C4H6N2O2+ 1 114.0424 0.01
124.0504 C5H6N3O+ 1 124.0505 -1.11
125.0707 C6H9N2O+ 1 125.0709 -1.91
126.0662 C5H8N3O+ 1 126.0662 0.25
141.0657 C6H9N2O2+ 1 141.0659 -1.09
141.0895 C6H11N3O+ 1 141.0897 -1.3
154.0611 C6H8N3O2+ 1 154.0611 -0.21
156.0891 C7H12N2O2+ 1 156.0893 -1.4
157.1083 C6H13N4O+ 1 157.1084 -0.81
169.0718 C6H9N4O2+ 1 169.072 -1.43
185.103 C7H13N4O2+ 1 185.1033 -1.63
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0385 2500.8 20
57.0698 91507.5 746
59.0239 2923.3 23
65.0385 5987.3 48
67.0415 2217.7 18
67.0542 18481.5 150
68.0495 8739.8 71
69.0083 25317.8 206
69.0699 36143.4 294
70.0286 4445.4 36
70.0412 3867.4 31
70.0651 3774.9 30
74.0348 3083.8 25
82.0651 15499.5 126
83.024 5211.6 42
83.0604 2449.2 19
83.0729 12832.6 104
84.0444 2908 23
84.0807 16335.3 133
86.0349 2058.3 16
95.0605 4261.9 34
96.0443 38501 314
97.0757 4246.4 34
100.0504 5168.7 42
101.0346 10393.2 84
101.0457 7493.4 61
110.0599 32815.6 267
111.0678 74575.1 608
112.0141 10291.9 83
114.0424 9653.9 78
124.0504 2813.9 22
125.0707 6113.6 49
126.0662 5329.9 43
141.0657 49632.7 405
141.0895 2570 20
154.0611 4137.5 33
156.0891 15904.6 129
157.1083 122425.4 999
169.0718 10180.8 83
185.103 68599 559
//
