MassBank Record: MSBNK-AGILENT-AG000028
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
//