ACCESSION: MSBNK-MSSJ-MSJ02516
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$NAME: Foramsulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.111418
CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: CHEMSPIDER 9594484
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11419598

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 27.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 453.118695
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0940000000-8a02fdf099f7f9e883d0
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  46.0651 8 [C2H7N+H]+ 46.065126 0(0.57) N(C)C True
  83.024 29 [C3H6N2O-3H]+ 83.023988 0(0.14) N=CN=COC True
  139.0506 37 [C6H8N2O2-H]+ 139.050205 0(2.84) N=1C=NC(OC)=CC1OC True
  156.077 72 [C6H9N3O2+H]+ 156.07675 0(1.6) 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
  227.0127 95 [C8H8N2O4S-H]+ 227.012104 0.001(2.63) O=CNC1=CC=C(C=O)C(=C1)S(=O)(=O)N True
  252.9921 35 [C9H8N2O5S-3H]+ 252.991357 0.001(2.94) O=CNC1=CC=C(C=O)C(=C1)S(=O)(=O)NC=O True
  255.0436 357 [C10H12N2O4S-H]+ 255.043415 0(0.73) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)=O True
  272.0704 47 [C10H13N3O4S+H]+ 272.06996 0(1.62) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)(=O)N True
  298.0496 24 [C11H13N3O5S-H]+ 298.049213 0(1.3) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)(=O)NC=O True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  46.0651 0.8 8
  83.024 2.8 29
  139.0506 3.6 37
  156.077 6.9 72
  182.056 96.6 999
  227.0127 9.2 95
  252.9921 3.4 35
  255.0436 34.6 357
  272.0704 4.5 47
  298.0496 2.3 24
//