ACCESSION: MSBNK-Athens_Univ-AU100701
RECORD_TITLE: Sulfachlorpyridazine; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.6 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1007
CH$NAME: Sulfachlorpyridazine
CH$NAME: 4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9ClN4O2S
CH$EXACT_MASS: 284.0135
CH$SMILES: c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)Cl
CH$IUPAC: InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
CH$LINK: CAS
80-32-0
CH$LINK: PUBCHEM
CID:6634
CH$LINK: INCHIKEY
XOXHILFPRYWFOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6382
CH$LINK: COMPTOX
DTXSID9045265
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 285.0223
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-0a4i-1900000000-d2bc1c887f6f99ed0f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0389 C4H5+ 1 53.0386 6.47
54.0333 C3H4N+ 1 54.0338 -8.99
55.0178 C3H3O+ 2 55.0178 -1.11
60.0552 CH6N3+ 2 60.0556 -7.39
65.0382 C5H5+ 1 65.0386 -5.18
66.0423 H6N2O2+ 1 66.0424 -0.89
68.049 C4H6N+ 1 68.0495 -6.25
78.0333 C5H4N+ 1 78.0338 -6.35
79.0177 C5H3O+ 4 79.0178 -1.79
92.0498 C6H6N+ 2 92.0495 3.52
93.0532 CH7N3O2+ 1 93.0533 -0.62
96.0443 C5H6NO+ 5 96.0444 -0.63
108.0457 CH8N4S+ 5 108.0464 -6.28
109.0483 C4H5N4+ 2 109.0509 -23.77
110.0609 C6H8NO+ 3 110.06 7.81
120.0562 C6H6N3+ 3 120.0556 4.63
130.0172 C4H5ClN3+ 5 130.0167 4.22
132.0138 CH9ClN2OS+ 3 132.0119 14.9
156.0118 C3H9ClN2OS+ 6 156.0119 -0.34
157.015 C7HN4O+ 7 157.0145 3.08
158.008 C9H4NS+ 7 158.0059 13.31
174.0228 C9H6N2S+ 4 174.0246 -10.75
184.0757 C10H8N4+ 1 184.0743 7.56
191.9647 C4H3ClN3O2S+ 3 191.9629 9.11
219.0438 C10H8ClN4+ 2 219.0432 2.97
285.0221 C10H10ClN4O2S+ 1 285.0208 4.84
287.0184 C9H10ClN5O2S+ 3 287.0238 -18.93
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0389 592 5
54.0333 564 5
55.0178 520 5
60.0552 540 5
65.0382 3804 38
66.0423 504 5
68.049 7924 79
78.0333 724 7
79.0177 1052 10
92.0498 7664 76
93.0532 728 7
96.0443 620 6
108.0457 12112 121
109.0483 1176 11
110.0609 4880 48
120.0562 3080 30
130.0172 5628 56
132.0138 1508 15
156.0118 99504 999
157.015 8840 88
158.008 3872 38
174.0228 748 7
184.0757 616 6
191.9647 588 5
219.0438 720 7
285.0221 3676 36
287.0184 836 8
//
