ACCESSION: MSBNK-MSSJ-MSJ02526
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 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 27.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 451.104141
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014l-4690000000-d2754a98b816e0d846fc
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9986 593 [CH3NO-3H]- 41.998539 0(1.46) O=CN True
65.0147 38 [C3H6N2-5H]- 65.014524 0(2.71) N(C=C)=CN True
65.9981 42 [C3H7NO-7H]- 65.998538 0(6.64) N(=C)COC True
105.9605 115 [CH3NO3S-3H]- 105.960441 0(0.55) O=CNS(=O)=O True
107.0126 79 [C4H5N3O-4H]- 107.012507 0(0.87) OC1=NC(=NC=C1)N False
116.0144 125 [C7H7NO-5H]- 116.014188 0(1.82) O=CNC=1C=CC=CC1 True
118.0301 98 [C7H7NO-3H]- 118.029838 0(2.22) O=CNC=1C=CC=CC1 True
122.036 129 [C5H7N3O-3H]- 122.035988 0(0.1) N=1C=CC(=NC1N)OC True
139.0386 91 [C5H7N3O2-2H]- 139.038732 0(0.95) OC=1N=C(N=C(OC)C1)N False
154.0622 258 [C6H9N3O2-H]- 154.062197 0(0.02) N=1C(=NC(OC)=CC1OC)N True
195.9945 74 [C7H8N2O3S-4H]- 195.994807 0(1.57) O=CNC1=CC=CC(=C1)S(=O)(=O)N False
224.9979 155 [C8H8N2O4S-3H]- 224.997551 0(1.55) O=CNC1=CC=C(C=O)C(=C1)S(=O)(=O)N True
236.014 75 [C9H11N3O3S-5H]- 236.013532 0(1.98) O=CNC1=CC=C(C(=O)NC)C(=C1)S(=O)N True
252.045 107 [C10H13N3O3S-3H]- 252.044838 0(0.64) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)N True
268.04 999 [C10H13N3O4S-3H]- 268.039757 0(0.91) O=CNC1=CC=C(C(=O)N(C)C)C(=C1)S(=O)(=O)N True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41.9986 7.9 593
65.0147 0.5 38
65.9981 0.6 42
105.9605 1.5 115
107.0126 1.0 79
116.0144 1.7 125
118.0301 1.3 98
122.036 1.7 129
133.0406 0.6 44
139.0386 1.2 91
154.0622 3.4 258
160.0042 1.6 119
195.9945 1.0 74
205.0622 1.7 126
224.9979 2.1 155
236.014 1.0 75
252.045 1.4 107
268.04 13.3 999
//
