ACCESSION: MSBNK-MSSJ-MSJ02691
RECORD_TITLE: Primisulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0udr-3920000000-7d98c180d5e0e4d0741b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0385 494 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  79.054 97 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
  86.035 168 [C2H5N3O-H]+ 86.034885 0(1.34) N=C(N=CO)N True
  135.0441 813 [C8H8O2-H]+ 135.044056 0(0.33) O=C(OC)C=1C=CC=CC1 True
  136.0142 146 [C5H5N3O2-3H]+ 136.014154 0(0.34) O=CNC1=NC=CC(O)=N1 True
  138.0094 74 [C5H6FN3O-5H]+ 138.00981 0(2.97) FCOC1=NC(=NC=C1)N True
  154.0247 869 [C5H5N3O3-H]+ 154.024723 0(0.15) O=CNC1=NC(O)=CC(O)=N1 True
  184.0146 150 [C6H6FN3O3-3H]+ 184.015298 0.001(3.79) O=CNC1=NC(O)=CC(=N1)OCF True
  186.0108 337 [C6H5F2N3O2-3H]+ 186.010965 0(0.89) O=CNC1=NC=CC(=N1)OC(F)F True
  199.0061 172 [C8H8O4S-H]+ 199.005954 0(0.73) O=C(OC)C=1C=CC=CC1S(=O)=O True
  204.0217 999 [C6H5F2N3O3-H]+ 204.021518 0(0.89) O=CNC1=NC(O)=CC(=N1)OC(F)F True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0129 0.9 72
  69.0083 1.5 116
  77.0385 6.5 494
  79.054 1.3 97
  86.035 2.2 168
  92.0254 1.3 102
  118.0098 1.2 90
  119.0052 3.7 286
  135.0441 10.6 813
  136.0142 1.9 146
  138.0094 1.0 74
  154.0247 11.4 869
  156.0201 1.7 130
  184.0146 2.0 150
  186.0108 4.4 337
  199.0061 2.2 172
  204.0217 13.0 999
//