ACCESSION: MSBNK-MSSJ-MSJ02594
RECORD_TITLE: Pyrazosulfuron-ethyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0udi-1910000000-67ddef6f3daab650a114
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.9656 253 [H3NO2S-3H]- 77.965523 0(0.99) O=S(=O)N True
  122.0362 114 [C5H7N3O-3H]- 122.035988 0(1.74) N=1C=CC(=NC1N)OC True
  139.039 97 [C5H7N3O2-2H]- 139.038732 0(1.93) OC=1N=C(N=C(OC)C1)N False
  154.0625 999 [C6H9N3O2-H]- 154.062197 0(1.97) N=1C(=NC(OC)=CC1OC)N True
  160.0189 141 [C4H7N3O2S-H]- 160.018618 0(1.76) O=S(=O)(N)C1=CC=NN1C True
  168.078 67 [C7H11N3O2-H]- 168.077852 0(0.88) N=1C(=NC(OC)=CC1OC)NC True
  185.9981 214 [C5H7N3O3S-3H]- 185.997886 0(1.15) O=CC=1C=NN(C1S(=O)(=O)N)C True
  232.04 361 [C7H11N3O4S-H]- 232.039751 0(1.07) O=C(OCC)C=1C=NN(C1S(=O)(=O)N)C True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.9656 16.1 253
  107.0127 2.4 38
  122.0362 7.3 114
  139.039 6.2 97
  154.0625 63.5 999
  160.0189 9.0 141
  168.078 4.3 67
  185.9981 13.6 214
  232.04 22.9 361
//