ACCESSION: MSBNK-MSSJ-MSJ02585
RECORD_TITLE: Pyrazosulfuron-ethyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-001i-0901100000-a9720e9dda5645782174
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  83.0239 15 [C3H6N2O-3H]+ 83.023988 0(1.06) N=CN=COC True
  139.0505 21 [C6H8N2O2-H]+ 139.050205 0(2.12) N=1C=NC(OC)=CC1OC True
  156.0767 37 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
  182.056 999 [C7H9N3O3-H]+ 182.056018 0(0.1) O=CNC=1N=C(OC)C=C(N1)OC True
  188.0126 75 [C5H7N3O3S-H]+ 188.012439 0(0.85) O=CNS(=O)(=O)C1=CC=NN1C True
  213.9918 17 [C6H7N3O4S-3H]+ 213.991708 0(0.43) O=CNS(=O)(=O)C1=C(C=O)C=NN1C True
  234.0543 39 [C7H11N3O4S+H]+ 234.054304 0(0.02) O=C(OCC)C=1C=NN(C1S(=O)(=O)N)C True
  369.0613 169 [C12H14N6O6S-H]+ 369.061176 0(0.34) O=CC=1C=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C True
  415.1028 138 [C14H18N6O7S+H]+ 415.103041 0(0.58) O=C(OCC)C=1C=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0239 1.2 15
  139.0505 1.7 21
  156.0767 3.0 37
  182.056 81.4 999
  188.0126 6.1 75
  213.9918 1.3 17
  234.0543 3.2 39
  369.0613 13.8 169
  415.1028 11.2 138
//