MassBank Record: MSBNK-AGILENT-AG000030
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
//