ACCESSION: MSBNK-AGILENT-AG000030
RECORD_TITLE: Metosulam; ESI-QTOF; MS2; CE: 10; [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 10

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

PK$SPLASH: splash10-014i-1400900000-8d08bca3f39bf22d8669
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.069877 3.873472 38
  71.085527 7.926099 79
  85.101177 5.546497 55
  149.022465 6.851444 68
  173.986042 2.964619 29
  174.993867 28.320356 282
  175.996979 1.76012 17
  176.993083 3.770331 37
  189.981608 2.538724 25
  228.029621 2.490404 24
  237.947738 2.448182 24
  354.051907 2.239129 22
  418.013807 100 999
//