ACCESSION: MSBNK-MSSJ-MSJ02625
RECORD_TITLE: Metosulam; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-01t9-0900000000-51437969b951894c81fb
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0146 32 [CH4N2-3H]- 41.014522 0(1.89) N=CN True
  164.0342 521 [C6H6N4O2-2H]- 164.033971 0(1.4) OC1=NC2=NC=NN2C(OC)=C1 False
  179.0577 999 [C7H8N4O2-H]- 179.057451 0(1.39) N=1C=NN2C1N=C(OC)C=C2OC True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.0146 1.7 32
  111.0678 11.3 216
  164.0342 27.3 521
  179.0577 52.4 999
//