ACCESSION: MSBNK-MSSJ-MSJ02589
RECORD_TITLE: Pyrazosulfuron-ethyl; 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$NAME: Pyrazosulfuron-ethyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₈N₆O₇S
CH$EXACT_MASS: 414.095768
CH$SMILES: CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)
CH$LINK: CAS 93697-74-6
CH$LINK: CHEMSPIDER 82848
CH$LINK: INCHIKEY BGNQYGRXEXDAIQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91750

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 33.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 415.103045
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-3900000000-2b54b21139990d50997a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0603 42 [C3H8N2-H]+ 71.060375 0(1.05) C=CN(N)C True
  82.0287 41 [C4H7NO-3H]+ 82.028741 0(0.5) N(=C)C(OC)=C True
  83.024 846 [C3H6N2O-3H]+ 83.023988 0(0.14) N=CN=COC True
  93.0082 87 [C4H4N2O-3H]+ 93.00834 0(1.51) O=CC=1C=NNC1 True
  100.0394 44 [C4H7NO2-H]+ 100.039302 0(0.97) N=C(O)C=COC True
  109.0395 44 [C5H6N2O-H]+ 109.039638 0(1.27) N=1C=NC(OC)=CC1 True
  139.0503 999 [C6H8N2O2-H]+ 139.050205 0(0.68) N=1C=NC(OC)=CC1OC True
  182.0561 882 [C7H9N3O3-H]+ 182.056018 0(0.45) O=CNC=1N=C(OC)C=C(N1)OC True
  188.0127 135 [C5H7N3O3S-H]+ 188.012439 0(1.39) O=CNS(=O)(=O)C1=CC=NN1C True
  188.9969 156 [C5H6N2O4S-H]+ 188.996448 0(2.39) O=C(O)C=1C=NN(C1S(=O)=O)C True
  213.9922 164 [C6H7N3O4S-3H]+ 213.991708 0(2.3) O=CNS(=O)(=O)C1=C(C=O)C=NN1C True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.0603 1.1 42
  82.0287 1.1 41
  83.024 22.0 846
  93.0082 2.3 87
  100.0394 1.2 44
  109.0395 1.2 44
  139.0503 26.0 999
  157.0611 7.2 276
  182.0561 22.9 882
  188.0127 3.5 135
  188.9969 4.1 156
  213.9922 4.3 164
//