ACCESSION: MSBNK-MSSJ-MSJ02642
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
DATE: 2022.03.14
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$NAME: Prosulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₆F₃N₅O₄S
CH$EXACT_MASS: 419.08751
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
CH$LINK: CAS 94125-34-5
CH$LINK: CHEMSPIDER 82849
CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91751

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

MS$FOCUSED_ION: PRECURSOR_M/Z 418.080233
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-1900000000-12b076bd80685c9e62a1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0144 76 [CH4N2-3H]- 41.014522 0(2.98) N=CN True
  41.9986 52 [CH3NO-3H]- 41.998539 0(1.46) O=CN True
  55.03 33 [C2H6N2-3H]- 55.03017 0(3.09) N=C(N)C True
  66.0098 33 [C2H5N3-5H]- 66.009771 0(0.44) N=C(N=C)N True
  82.041 81 [C3H7N3-3H]- 82.041069 0(0.84) N=C(N=CC)N True
  107.0363 273 [C4H6N4-3H]- 107.036316 0(0.15) N=1C=NC(=NC1N)C True
  109.052 42 [C4H6N4-H]- 109.051966 0(0.31) N=1C=NC(=NC1N)C True
  124.0392 50 [C4H6N4O-2H]- 124.03906 0(1.13) N=1C=NC(=NC1OC)N False
  139.0626 999 [C5H8N4O-H]- 139.062533 0(0.49) N=1C(=NC(=NC1N)C)OC True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0144 2.5 76
  41.9986 1.7 52
  55.03 1.1 33
  65.0144 0.6 18
  66.0098 1.1 33
  82.041 2.7 81
  107.0363 9.1 273
  109.052 1.4 42
  124.0392 1.6 50
  139.0626 33.1 999
//