MassBank Record: MSBNK-AGILENT-AG000029
ACCESSION: MSBNK-AGILENT-AG000029
RECORD_TITLE: Metosulam; ESI-QTOF; MS2; CE: 20; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 418.0138065426
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-1900100000-a44faee1fc368b82f826
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.069877 6.332966 63
71.085527 10.825002 108
85.101177 5.107342 51
140.025666 2.505536 25
149.022465 9.776602 97
173.986694 8.985589 89
174.994519 100 999
175.996979 6.499514 64
176.993083 12.543381 125
179.056352 1.229962 12
189.980957 8.637188 86
190.987439 1.313535 13
191.97767 1.064484 10
228.030108 5.172856 51
229.037446 1.690122 16
237.947738 2.804627 28
243.017198 1.632634 16
318.075229 1.67912 16
319.083054 2.461063 24
354.051907 5.61378 56
418.013807 24.606057 245
//