ACCESSION: MSBNK-Athens_Univ-AU101601
RECORD_TITLE: Sulfamerazine; LC-ESI-QTOF; MS2; CE: Ramp 20.3-30.5 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 1016
CH$NAME: Sulfamerazine
CH$NAME: 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N4O2S
CH$EXACT_MASS: 264.0681
CH$SMILES: Cc1ccnc(n1)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
CH$LINK: CAS
127-79-7
CH$LINK: PUBCHEM
CID:5325
CH$LINK: INCHIKEY
QPPBRPIAZZHUNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5134
CH$LINK: COMPTOX
DTXSID0023612
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.3-30.5 eV
AC$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 4.0 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$FOCUSED_ION: BASE_PEAK 265.0767
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0754
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$SPLASH: splash10-0aou-1920000000-06a82249586c8821f9d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0383 C4H5+ 1 53.0386 -4.46
54.0337 C3H4N+ 1 54.0338 -2.88
55.017 CHN3+ 2 55.0165 10.03
65.0382 C5H5+ 1 65.0386 -6.1
66.0416 H6N2O2+ 1 66.0424 -11.34
68.0491 C4H6N+ 1 68.0495 -5.52
69.0332 C4H5O+ 2 69.0335 -4.22
78.0334 C5H4N+ 1 78.0338 -5.84
79.0174 C5H3O+ 3 79.0178 -4.95
80.0497 C5H6N+ 2 80.0495 3.05
81.0443 C4H5N2+ 1 81.0447 -4.75
82.0279 C2H2N4+ 2 82.0274 5.76
92.0496 C6H6N+ 2 92.0495 1.35
93.0561 C6H7N+ 2 93.0573 -12.9
94.0648 C6H8N+ 3 94.0651 -3.99
96.0448 C5H6NO+ 4 96.0444 4.47
108.0462 CH8N4S+ 4 108.0464 -1.93
109.0494 C4H5N4+ 2 109.0509 -13.5
110.0727 C7H10O+ 3 110.0726 1.12
111.075 C3H13NOS+ 2 111.0712 33.7
120.0558 C6H6N3+ 4 120.0556 1.72
156.0119 C6H6NO2S+ 4 156.0114 3.1
157.0146 C7HN4O+ 5 157.0145 0.59
158.0079 C9H4NS+ 3 158.0059 12.87
172.0175 C5H6N3O2S+ 3 172.0175 -0.25
173.0195 C8H3N3O2+ 4 173.022 -14.2
174.0218 C4H6N4O2S+ 3 174.0206 7.14
190.029 C11H2N4+ 3 190.0274 8.54
191.0307 C9H7N2OS+ 2 191.0274 17.27
192.0249 C10H8O2S+ 3 192.024 5.04
199.0986 C11H11N4+ 1 199.0978 3.75
200.1001 C11H12N4+ 1 200.1056 -27.92
201.1135 C11H13N4+ 1 201.1135 0.14
265.0768 C11H13N4O2S+ 1 265.0754 5.27
266.08 C10H12N5O2S+ 1 266.0706 35.21
267.0739 C10H13N5O2S+ 3 267.0784 -16.95
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0383 812 7
54.0337 664 5
55.017 604 5
65.0382 10420 90
66.0416 824 7
68.0491 15520 134
69.0332 1932 16
78.0334 2144 18
79.0174 2040 17
80.0497 1336 11
81.0443 2512 21
82.0279 852 7
92.0496 25444 220
93.0561 2688 23
94.0648 5344 46
96.0448 1828 15
108.0462 37664 327
109.0494 2480 21
110.0727 38856 337
111.075 2312 20
120.0558 4488 38
156.0119 115064 999
157.0146 8480 73
158.0079 5580 48
172.0175 9988 86
173.0195 648 5
174.0218 5340 46
190.029 78604 682
191.0307 4720 40
192.0249 2512 21
199.0986 25400 220
200.1001 2408 20
201.1135 1908 16
265.0768 66984 581
266.08 7192 62
267.0739 2652 23
//
