MassBank Record: MSBNK-EPA-ENTACT_AGILENT000838
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000838
RECORD_TITLE: Pyrazolone T; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Pyrazolone T
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H8N2O6S
CH$EXACT_MASS: 284.0103067338
CH$SMILES: OC(=O)C1CC(=O)N(N=1)C1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
CH$LINK: CAS
118-47-8
CH$LINK: INCHIKEY
TYCNXOAPQGVAQU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:67045
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0030302821
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-00or-9100000000-0b257199762f5706942d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
38.003623 1.058132 10
40.019273 1.036744 10
65.998537 92.434693 923
66.025718 2.399445 23
66.043476 1.131303 11
78.034923 3.922287 39
79.957363 100.000003 999
79.990378 2.463263 24
80.004982 1.323539 13
106.029837 3.10951 31
108.045487 6.679041 66
117.045822 1.5501 15
134.024752 5.851593 58
172.007387 17.392132 173
197.986652 7.135989 71
//
system version 2.2.8-SNAPSHOT