ACCESSION: MSBNK-UFZ-WANA009013D9F1PH
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Metribuzin
CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14N4OS
CH$EXACT_MASS: 214.088832068
CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C
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$LINK: CHEBI
34846
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.276 min
MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52106540
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-014r-2970000000-ed5990fd683d2ae28b89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.99 CH2NS+ 1 59.9902 -4.49
69.0084 C2HN2O+ 1 69.0083 0.24
69.0696 C5H9+ 1 69.0699 -3.39
74.0057 C2H4NS+ 1 74.0059 -2.71
76.0214 C2H6NS+ 1 76.0215 -2.27
82.065 C5H8N+ 1 82.0651 -1.89
84.0806 C5H10N+ 1 84.0808 -2
86.99 C3H3OS+ 1 86.9899 0.86
87.001 C2H3N2S+ 1 87.0011 -1.37
88.0088 C2H4N2S+ 1 88.009 -2.04
89.0166 C2H5N2S+ 1 89.0168 -1.68
89.0419 C4H9S+ 1 89.0419 -1.06
97.0646 C6H9O+ 1 97.0648 -2.08
99.0916 C5H11N2+ 1 99.0917 -1.08
104.0275 C2H6N3S+ 1 104.0277 -2.17
108.068 C6H8N2+ 1 108.0682 -1.57
110.0598 C6H8NO+ 1 110.06 -1.98
114.9959 C3H3N2OS+ 1 114.9961 -1.54
127.0861 C6H11N2O+ 1 127.0866 -3.52
130.0684 C6H12NS+ 1 130.0685 -0.42
131.0272 C4H7N2OS+ 1 131.0274 -1.49
131.0384 C3H7N4S+ 1 131.0386 -1.63
132.0224 C3H6N3OS+ 1 132.0226 -1.45
139.0871 C7H11N2O+ 1 139.0866 3.51
140.1056 C6H12N4+ 1 140.1056 -0.36
145.0541 C4H9N4S+ 1 145.0542 -0.68
150.0664 C7H8N3O+ 1 150.0662 1.39
155.0508 C6H9N3S+ 1 155.0512 -2.59
157.0426 C6H9N2OS+ 1 157.043 -2.82
167.092 C7H11N4O+ 1 167.0927 -4.58
171.0585 C7H11N2OS+ 1 171.0587 -1.02
172.0669 C7H12N2OS+ 1 172.0665 2.27
172.0772 C6H12N4S+ 1 172.0777 -3.07
183.0461 C7H9N3OS+ 1 183.0461 -0.11
184.0537 C7H10N3OS+ 1 184.0539 -1.34
186.0819 C8H14N2OS+ 1 186.0821 -1.16
187.1009 C7H15N4S+ 1 187.1012 -1.32
200.0726 C7H12N4OS+ 1 200.0726 -0.14
215.0958 C8H15N4OS+ 1 215.0961 -1.38
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
59.99 67542.8 7
69.0084 55970.1 6
69.0696 116188.9 13
74.0057 239599.2 26
76.0214 118579.2 13
82.065 137059 15
84.0806 779934 87
86.99 22473.5 2
87.001 150821 16
88.0088 32157.1 3
89.0166 541717.1 60
89.0419 47957 5
97.0646 224469.7 25
99.0916 78304.6 8
104.0275 151045.2 16
108.068 21696.6 2
110.0598 62802.9 7
114.9959 400450.2 45
127.0861 42951.9 4
130.0684 71429.7 8
131.0272 154686.3 17
131.0384 527715 59
132.0224 29600.4 3
139.0871 23770.9 2
140.1056 45738.1 5
145.0541 232454.2 26
150.0664 26478 2
155.0508 34961.8 3
157.0426 63662.8 7
167.092 28386.9 3
171.0585 376191 42
172.0669 42624.6 4
172.0772 64360.2 7
183.0461 29980.3 3
184.0537 88861.8 9
186.0819 495563.2 55
187.1009 8328053.5 936
200.0726 46594.9 5
215.0958 8885234 999
//
