ACCESSION: MSBNK-MSSJ-MSJ02519
RECORD_TITLE: Foramsulfuron; 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$NAME: Foramsulfuron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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 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$SPLASH: splash10-001i-2900000000-7178b4569bb4eb835f54
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
46.065 19 [C2H7N+H]+ 46.065126 0(2.74) N(C)C True
83.0239 609 [C3H6N2O-3H]+ 83.023988 0(1.06) N=CN=COC True
90.0347 8 [C6H7N-3H]+ 90.033822 0.001(9.75) NC=1C=CC=CC1 True
92.0494 46 [C6H7N-H]+ 92.049472 0(0.79) NC=1C=CC=CC1 True
93.008 44 [C4H4N2O-3H]+ 93.00834 0(3.66) OC=1N=CN=CC1 True
100.0395 77 [C4H7NO2-H]+ 100.039302 0(1.97) N=C(O)C=COC True
120.0444 91 [C7H7NO-H]+ 120.044391 0(0.07) O=CNC=1C=CC=CC1 True
136.0393 64 [C5H6N4O-2H]+ 136.037955 0.001(9.89) O=C(N)NC1=NC=CC=N1 False
139.0503 736 [C6H8N2O2-H]+ 139.050205 0(0.68) N=1C=NC(OC)=CC1OC True
148.0389 89 [C8H7NO2-H]+ 148.03931 0(2.77) O=CNC1=CC=C(C=O)C=C1 True
156.0767 95 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
157.0606 235 [C6H10N2O3-H]+ 157.060764 0(1.04) O=CNCN=C(O)C=COC True
161.0344 60 [C8H8N2O2-3H]+ 161.034555 0(0.96) O=CNC1=CC=C(C=C1)C(=O)N True
182.0562 999 [C7H9N3O3-H]+ 182.056018 0(1) O=CNC=1N=C(OC)C=C(N1)OC True
212.0012 139 [C8H7NO4S-H]+ 212.001209 0(0.04) O=CNC1=CC=C(C=O)C(=C1)S(=O)=O True
227.0122 54 [C8H8N2O4S-H]+ 227.012104 0(0.42) O=CNC1=CC=C(C(=O)N)C(=C1)S(=O)=O True
255.0431 62 [C10H12N2O4S-H]+ 255.043415 0(1.23) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)=O True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
46.065 0.4 19
83.0239 13.9 609
90.0347 0.2 8
92.0494 1.0 46
93.008 1.0 44
100.0395 1.8 77
105.0447 1.1 47
107.0603 0.7 31
120.0444 2.1 91
121.0285 1.8 78
135.0557 1.2 53
136.0393 1.5 64
139.0503 16.8 736
148.0389 2.0 89
156.0767 2.2 95
157.0606 5.4 235
161.0344 1.4 60
162.0187 0.8 34
182.0562 22.8 999
212.0012 3.2 139
227.0122 1.2 54
255.0431 1.4 62
//
