ACCESSION: MSBNK-Eawag-EA009305
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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-2900000000-0c86721fb1002a443874
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.64
58.0651 C3H8N+ 1 58.0651 0.25
59.0239 CH3N2O+ 1 59.024 -1.51
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 -0.84
68.0493 C4H6N+ 1 68.0495 -2.29
69.0083 C2HN2O+ 1 69.0083 -0.57
69.0698 C5H9+ 1 69.0699 -0.53
70.0287 C3H4NO+ 1 70.0287 -0.72
70.0412 C4H6O+ 1 70.0413 -1.8
70.0652 C4H8N+ 1 70.0651 0.35
74.0347 CH4N3O+ 1 74.0349 -2
82.0652 C5H8N+ 1 82.0651 1.15
83.0239 C3H3N2O+ 1 83.024 -0.47
83.0602 C4H7N2+ 1 83.0604 -1.98
83.073 C5H9N+ 1 83.073 0.35
84.0807 C5H10N+ 1 84.0808 -0.78
95.0606 C5H7N2+ 1 95.0604 2.58
96.0443 C5H6NO+ 1 96.0444 -1.25
97.076 C5H9N2+ 1 97.076 -0.67
100.0505 C3H6N3O+ 1 100.0505 -0.78
101.0345 C3H5N2O2+ 1 101.0346 -0.24
101.0456 C2H5N4O+ 1 101.0458 -1.65
110.0599 C6H8NO+ 1 110.06 -0.91
111.0678 C6H9NO+ 1 111.0679 -0.5
112.014 C3H2N3O2+ 1 112.0142 -1.18
114.0422 C4H6N2O2+ 1 114.0424 -1.13
125.0708 C6H9N2O+ 1 125.0709 -0.95
127.0863 C6H11N2O+ 1 127.0866 -2.43
140.0817 C6H10N3O+ 1 140.0818 -0.77
141.0658 C6H9N2O2+ 1 141.0659 -0.24
141.0894 C6H11N3O+ 1 141.0897 -1.58
142.0742 C6H10N2O2+ 1 142.0737 3.95
143.0811 C6H11N2O2+ 1 143.0815 -2.54
156.0891 C7H12N2O2+ 1 156.0893 -1.21
157.1082 C6H13N4O+ 1 157.1084 -1.19
169.0718 C6H9N4O2+ 1 169.072 -1.08
185.1031 C7H13N4O2+ 1 185.1033 -0.98
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
57.0698 252373.3 154
58.0651 5485.9 3
59.0239 9415.7 5
65.0386 11369.3 6
67.0542 55186.5 33
68.0493 22649.9 13
69.0083 57450 35
69.0698 207643.8 126
70.0287 22556.9 13
70.0412 7422.6 4
70.0652 11567.2 7
74.0347 6696.6 4
82.0652 26066.5 15
83.0239 16035.1 9
83.0602 7714.3 4
83.073 20472 12
84.0807 71861.1 43
95.0606 6049 3
96.0443 36627.3 22
97.076 29150.1 17
100.0505 23278.8 14
101.0345 77278.1 47
101.0456 11414.3 6
110.0599 144304 88
111.0678 235083 143
112.014 63489.5 38
114.0422 18400.2 11
125.0708 46702.9 28
127.0863 12678.1 7
140.0817 9288.7 5
141.0658 146693.5 89
141.0894 21780.1 13
142.0742 9366 5
143.0811 13552.1 8
156.0891 130908.1 79
157.1082 1252849.2 765
169.0718 102690.3 62
185.1031 1635514.5 999
//
