ACCESSION: MSBNK-Eawag-EA009006
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 75%; 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 90
CH$NAME: Metribuzin
CH$NAME: 1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-
CH$NAME: 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14N4OS
CH$EXACT_MASS: 214.0883
CH$SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
CH$LINK: CAS
21087-64-9
CH$LINK: KEGG
C14332
CH$LINK: PUBCHEM
CID:30479
CH$LINK: INCHIKEY
FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28287
CH$LINK: COMPTOX
DTXSID6024204
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 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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
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: splash10-05a9-9800000000-42e2260551d1947c3cf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.64
58.0399 CH4N3+ 1 58.04 -0.75
59.9902 CH2NS+ 1 59.9902 -0.94
60.9981 CH3NS+ 1 60.9981 0.3
62.0058 CH4NS+ 1 62.0059 -0.91
68.0495 C4H6N+ 1 68.0495 0.95
69.0081 C2HN2O+ 1 69.0083 -4.04
69.0697 C5H9+ 1 69.0699 -2.56
74.0059 C2H4NS+ 1 74.0059 -0.36
76.0217 C2H6NS+ 1 76.0215 2.54
82.065 C5H8N+ 1 82.0651 -1.17
84.0808 C5H10N+ 1 84.0808 -0.19
87.0011 C2H3N2S+ 1 87.0011 -0.29
89.0168 C2H5N2S+ 1 89.0168 0.27
110.0603 C6H8NO+ 1 110.06 2.63
114.9959 C3H3N2OS+ 1 114.9961 -1.04
130.0307 C3H6N4S+ 1 130.0308 -0.45
131.0386 C3H7N4S+ 1 131.0386 -0.1
143.064 C6H11N2S+ 1 143.0637 1.71
145.0542 C4H9N4S+ 1 145.0542 -0.51
153.0776 C6H9N4O+ 1 153.0771 3.28
156.0588 C6H10N3S+ 1 156.059 -1.44
157.0423 C6H9N2OS+ 1 157.043 -4.78
171.0587 C7H11N2OS+ 1 171.0587 0.06
172.0773 C6H12N4S+ 1 172.0777 -2.49
184.0537 C7H10N3OS+ 1 184.0539 -1.19
186.0821 C8H14N2OS+ 1 186.0821 -0.03
187.1011 C7H15N4S+ 1 187.1012 -0.72
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0698 122927.3 141
58.0399 295086.8 339
59.9902 192989.7 222
60.9981 23325.2 26
62.0058 149702.5 172
68.0495 26130.2 30
69.0081 13106.8 15
69.0697 44900.8 51
74.0059 526903.1 606
76.0217 53338.7 61
82.065 78223.9 90
84.0808 343827.9 395
87.0011 40260.7 46
89.0168 96830.6 111
110.0603 18569.5 21
114.9959 42788.2 49
130.0307 27175.5 31
131.0386 426456 491
143.064 18475.6 21
145.0542 81975.8 94
153.0776 20546.6 23
156.0588 104169.1 119
157.0423 30745.3 35
171.0587 208432.9 240
172.0773 41234.6 47
184.0537 98150.2 113
186.0821 18483.8 21
187.1011 867510.9 999
//
