ACCESSION: MSBNK-MSSJ-MSJ02690
RECORD_TITLE: Primisulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0udr-1940000000-e826d7817fbc9eb09bd8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0387 218 [C6H6-H]+ 77.038578 0(1.59) C=1C=CC=CC1 True
  79.0542 69 [C6H6+H]+ 79.054228 0(0.35) C=1C=CC=CC1 True
  135.0441 767 [C8H8O2-H]+ 135.044056 0(0.33) O=C(OC)C=1C=CC=CC1 True
  136.0143 70 [C5H5N3O2-3H]+ 136.014154 0(1.07) O=CNC1=NC=CC(O)=N1 True
  154.0253 280 [C5H5N3O3-H]+ 154.024723 0.001(3.75) O=CNC1=NC(O)=CC(O)=N1 True
  184.0066 48 [C7H7NO3S-H]+ 184.00629 0(1.68) O=CNS(=O)(=O)C=1C=CC=CC1 True
  184.0146 92 [C6H6FN3O3-3H]+ 184.015298 0.001(3.79) O=CNC1=NC(O)=CC(=N1)OCF True
  186.0113 656 [C6H5F2N3O2-3H]+ 186.010965 0(1.8) O=CNC1=NC=CC(=N1)OC(F)F True
  199.0064 437 [C8H8O4S-H]+ 199.005954 0(2.24) O=C(OC)C=1C=CC=CC1S(=O)=O True
  204.0221 999 [C6H5F2N3O3-H]+ 204.021518 0.001(2.85) O=CNC1=NC(O)=CC(=N1)OC(F)F True
  234.0129 68 [C7H6F3N3O3-3H]+ 234.012109 0.001(3.38) O=CNC=1N=C(OCF)C=C(N1)OC(F)F True
  254.019 278 [C7H5F4N3O3-H]+ 254.018329 0.001(2.64) O=CNC=1N=C(OC(F)F)C=C(N1)OC(F)F True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.013 0.5 35
  69.0087 0.6 41
  77.0387 3.0 218
  79.0542 0.9 69
  92.0255 0.6 47
  118.0106 1.0 76
  119.0056 2.6 191
  135.0441 10.5 767
  136.0143 1.0 70
  154.0253 3.8 280
  156.0208 1.1 82
  184.0066 0.7 48
  184.0146 1.3 92
  186.0113 9.0 656
  190.0229 1.1 81
  199.0064 6.0 437
  204.0221 13.7 999
  234.0129 0.9 68
  254.019 3.8 278
//