ACCESSION: MSBNK-MSSJ-MSJ02689
RECORD_TITLE: Primisulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Primisulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H12F4N4O7S
CH$EXACT_MASS: 468.036283
CH$SMILES: COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F
CH$IUPAC: InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)
CH$LINK: CAS
86209-51-0
CH$LINK: CHEMSPIDER
91738
CH$LINK: INCHIKEY
ZTYVMAQSHCZXLF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:101525
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 33.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 469.04356
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udr-0970000000-9baaadfbee2d4e03cee9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
77.0386 56 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
135.0442 456 [C8H8O2-H]+ 135.044056 0(1.07) O=C(OC)C=1C=CC=CC1 True
138.0099 23 [C5H6FN3O-5H]+ 138.00981 0(0.65) FCOC1=NC(=NC=C1)N True
154.0246 52 [C5H5N3O3-H]+ 154.024723 0(0.8) O=CNC1=NC(O)=CC(O)=N1 True
156.0207 57 [C5H6FN3O2-3H]+ 156.020379 0(2.05) FCOC1=NC(=NC(O)=C1)N True
160.0319 55 [C5H5F2N3O-H]+ 160.031696 0(1.27) FC(F)OC1=NC(=NC=C1)N True
184.0068 105 [C7H7NO3S-H]+ 184.00629 0.001(2.77) O=CNS(=O)(=O)C=1C=CC=CC1 True
186.0114 552 [C6H5F2N3O2-3H]+ 186.010965 0(2.34) O=CNC1=NC=CC(=N1)OC(F)F True
199.0064 785 [C8H8O4S-H]+ 199.005954 0(2.24) O=C(OC)C=1C=CC=CC1S(=O)=O True
204.022 634 [C6H5F2N3O3-H]+ 204.021518 0(2.36) O=CNC1=NC(O)=CC(=N1)OC(F)F True
209.9859 40 [C8H7NO4S-3H]+ 209.985559 0(1.62) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
234.0127 242 [C7H6F3N3O3-3H]+ 234.012109 0.001(2.52) O=CNC=1N=C(OCF)C=C(N1)OC(F)F True
254.019 999 [C7H5F4N3O3-H]+ 254.018329 0.001(2.64) O=CNC=1N=C(OC(F)F)C=C(N1)OC(F)F True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
77.0386 1.4 56
119.0051 1.2 51
135.0442 11.1 456
138.0099 0.6 23
154.0246 1.3 52
156.0207 1.4 57
160.0319 1.3 55
184.0068 2.5 105
186.0114 13.4 552
190.0224 3.4 141
199.0064 19.1 785
204.022 15.4 634
206.0176 2.2 92
209.9859 1.0 40
234.0127 5.9 242
254.019 24.3 999
//
