MassBank Record: MSBNK-MSSJ-MSJ02619
ACCESSION: MSBNK-MSSJ-MSJ02619
RECORD_TITLE: Metosulam; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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 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 30.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 418.013808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-0900000000-9db62a13a3d20dd8f158
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
104.0492 58 [C7H9N-3H]+ 104.049478 0(2.67) NC1=CC=CC(=C1)C True
113.0148 42 [C6H5Cl+H]+ 113.015257 0(4.04) ClC=1C=CC=CC1 True
140.0262 999 [C7H8ClN-H]+ 140.026157 0(0.31) ClC=1C(N)=CC=CC1C True
173.9873 171 [C7H7Cl2N-H]+ 173.987186 0(0.65) ClC1=CC=C(C(Cl)=C1N)C True
174.9951 999 [C7H7Cl2N]+ 174.995011 0(0.51) ClC1=CC=C(C(Cl)=C1N)C False
179.0555 43 [C7H8N4O2-H]+ 179.056354 0.001(4.77) N=1C=NN2C1N=C(OC)C=C2OC True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
104.0492 1.9 58
113.0148 1.4 42
140.0262 32.6 999
173.9873 5.6 171
174.9951 32.6 999
179.0555 1.4 43
//