ACCESSION: MSBNK-MSSJ-MSJ02596
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 413.088491
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0l4r-5900000000-888f63c9e0d561bf362c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0145 51 [CH4N2-3H]- 41.014522 0(0.55) N=CN True
  65.0146 241 [C3H4N2-3H]- 65.014519 0(1.25) N1=CC=CN1 True
  65.9986 288 [C3H7NO-7H]- 65.998538 0(0.94) N(=C)COC True
  77.9656 999 [H3NO2S-3H]- 77.965523 0(0.99) O=S(=O)N True
  82.0174 64 [C3H6N2O-4H]- 82.01726 0(1.7) N=CN=COC False
  122.0361 739 [C5H7N3O-3H]- 122.035988 0(0.92) N=1C=CC(=NC1N)OC True
  139.0388 475 [C5H7N3O2-2H]- 139.038732 0(0.49) OC=1N=C(N=C(OC)C1)N False
  154.0623 791 [C6H9N3O2-H]- 154.062197 0(0.67) N=1C(=NC(OC)=CC1OC)N True
  160.0191 109 [C4H7N3O2S-H]- 160.018618 0(3.01) O=S(=O)(N)C1=CC=NN1C True
  185.9977 155 [C5H7N3O3S-3H]- 185.997886 0(1) O=CNS(=O)(=O)C1=CC=NN1C True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0145 0.5 51
  65.0146 2.4 241
  65.9986 2.8 288
  77.9656 9.8 999
  82.0174 0.6 64
  90.0099 0.7 74
  107.0127 5.0 509
  122.0361 7.2 739
  139.0388 4.6 475
  154.0623 7.7 791
  160.0191 1.1 109
  185.9977 1.5 155
//