MassBank Record: MSBNK-MSSJ-MSJ02626
ACCESSION: MSBNK-MSSJ-MSJ02626
RECORD_TITLE: Metosulam; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
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$NAME: Metosulam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H13Cl2N5O4S
CH$EXACT_MASS: 417.00653
CH$SMILES: CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl
CH$IUPAC: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
CH$LINK: CAS
139528-85-1
CH$LINK: CHEMSPIDER
77938
CH$LINK: INCHIKEY
VGHPMIFEKOFHHQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86422
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 30.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 415.999253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-1900000000-1e4a4dc6cec630b40b85
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.0146 117 [CH4N2-3H]- 41.014522 0(1.89) N=CN True
65.9988 92 [C3H5NO-5H]- 65.99854 0(3.93) N=CC=CO True
66.0098 152 [C2H3N3-3H]- 66.009773 0(0.41) N=1C=NNC1 True
78.0224 68 [C4H6N2-4H]- 78.022349 0(0.65) N1=CC=CNC1 False
120.0444 51 [C5H4N4]- 120.044143 0(2.14) N=1C=NN2C=CC=NC12 False
135.0315 68 [C5H4N4O-H]- 135.031237 0(1.95) OC1=CC=NC2=NC=NN21 True
163.0263 99 [C6H6N4O2-3H]- 163.026146 0(0.95) OC1=NC2=NC=NN2C(OC)=C1 True
164.0343 999 [C6H6N4O2-2H]- 164.033971 0(2.01) OC1=NC2=NC=NN2C(OC)=C1 False
179.0577 572 [C7H8N4O2-H]- 179.057451 0(1.39) N=1C=NN2C1N=C(OC)C=C2OC True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
41.0146 2.1 117
65.9988 1.7 92
66.0098 2.7 152
78.0224 1.2 68
107.0124 1.6 89
111.0677 4.9 274
120.0444 0.9 51
122.0127 1.4 78
123.0199 1.2 67
135.0315 1.2 68
136.0393 1.1 64
163.0263 1.8 99
164.0343 18.0 999
179.0577 10.3 572
//