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MassBank Record: MSBNK-AGILENT-AG000028

Metosulam; ESI-QTOF; MS2; CE: 40; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AGILENT-AG000028
RECORD_TITLE: Metosulam; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.02.17
AUTHORS: Rennie E, McEachran A, Agilent Technologies
LICENSE: CC BY

CH$NAME: Metosulam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H13Cl2N5O4S
CH$EXACT_MASS: 417.00653
CH$SMILES: CC1C=CC(Cl)=C(NS(=O)(=O)C2N=C3N=C(C=C(OC)N3N=2)OC)C=1Cl
CH$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

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 418.0138065426
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-2414f84dcdae9626480b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.069877 4.073176 40
  71.085527 4.341442 43
  77.038577 1.286904 12
  85.101177 1.365866 13
  96.055624 1.248926 12
  104.049476 1.588953 15
  110.999604 1.003385 10
  138.010016 1.029005 10
  139.017841 1.087859 10
  140.025666 35.475832 354
  141.029468 1.853124 18
  142.020022 2.712741 27
  146.976282 1.488919 14
  149.022465 8.676436 86
  151.061437 1.075203 10
  165.040702 1.202168 12
  173.986694 7.342682 73
  174.994519 100 999
  175.996979 7.000025 69
  176.993083 10.704807 106
  179.056352 3.131623 31
  189.980957 4.565419 45
  304.059579 1.32479 13
//

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