MassBank Record: MSBNK-EPA-ENTACT_AGILENT000631
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000631
RECORD_TITLE: Methyl 3-sulfamoylthiophene-2-carboxylate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Methyl 3-sulfamoylthiophene-2-carboxylate
CH$NAME: DTXSID0044490
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H7NO4S2
CH$EXACT_MASS: 220.9816491799
CH$SMILES: COC(=O)C1SC=CC=1S(N)(=O)=O
CH$IUPAC: InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
CH$LINK: CAS
59337-93-8
CH$LINK: INCHIKEY
PMXNPOJHBQDJKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:101012
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$FOCUSED_ION: PRECURSOR_M/Z 219.9743727282
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0006-9000000000-0f95eeb5437478a7e4fb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
41.998537 99.999996 999
47.967534 5.198879 51
49.008374 1.654753 16
50.003623 4.416228 44
56.980444 2.291413 22
61.970608 6.254535 62
63.962449 4.156718 41
68.980444 2.191937 21
69.975693 4.226028 42
70.983518 1.557685 15
71.967534 1.775098 17
72.975359 1.827356 18
77.965523 38.822543 387
78.968165 1.920433 19
79.957363 1.192562 11
80.980444 7.036684 70
81.988269 6.543509 65
82.996094 2.646349 26
83.991343 3.701866 36
85.983184 1.071539 10
96.999168 5.691964 56
97.983184 1.515439 15
107.013853 1.273623 12
123.986258 1.417521 14
187.948158 4.360513 43
//
system version 2.2.8-SNAPSHOT