MassBank Record: MSBNK-MSSJ-MSJ02595
ACCESSION: MSBNK-MSSJ-MSJ02595
RECORD_TITLE: Pyrazosulfuron-ethyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0ufr-3900000000-a6de29544fc7f039fff4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
65.0147 95 [C3H4N2-3H]- 65.014519 0(2.79) N1=CC=CN1 True
65.9989 71 [C3H5NO-5H]- 65.99854 0(5.45) O=CCC=N True
77.9658 580 [H3NO2S-3H]- 77.965523 0(3.56) O=S(=O)N True
107.0132 195 [C6H10O2-7H]- 107.01385 0.001(6.08) O=C(OCC)C(=C)C True
122.0364 378 [C5H7N3O-3H]- 122.035988 0(3.38) N=1C=CC(=NC1N)OC True
124.0518 62 [C5H7N3O-H]- 124.051638 0(1.31) N=1C=CC(=NC1N)OC True
139.0393 285 [C5H7N3O2-2H]- 139.038732 0.001(4.09) OC=1N=C(N=C(OC)C1)N False
154.0627 999 [C6H9N3O2-H]- 154.062197 0(3.27) N=1C(=NC(OC)=CC1OC)N True
160.0189 127 [C4H7N3O2S-H]- 160.018618 0(1.76) O=S(=O)(N)C1=CC=NN1C True
185.9985 193 [C5H7N3O3S-3H]- 185.997886 0.001(3.3) O=CC=1C=NN(C1S(=O)(=O)N)C True
232.0402 64 [C7H11N3O4S-H]- 232.039751 0(1.93) O=C(OCC)C=1C=NN(C1S(=O)(=O)N)C True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
65.0147 1.9 95
65.9989 1.4 71
77.9658 11.8 580
90.0098 0.8 39
96.0568 0.8 38
107.0132 4.0 195
122.0364 7.7 378
124.0518 1.3 62
139.0393 5.8 285
140.0466 1.0 51
154.0627 20.4 999
160.0189 2.6 127
185.9985 3.9 193
232.0402 1.3 64
//