ACCESSION: MSBNK-LCSB-LU104754
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1047
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4107
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4106
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfasalazine
CH$NAME: 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H14N4O5S
CH$EXACT_MASS: 398.0685
CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
CH$LINK: CAS
599-79-1
CH$LINK: CHEBI
9334
CH$LINK: INCHIKEY
NCEXYHBECQHGNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10481900
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.061 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 221.1181
MS$FOCUSED_ION: PRECURSOR_M/Z 397.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5312786.87793
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-1910000000-5a6db76fbda44d6317f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -1.06
68.0142 C3H2NO- 1 68.0142 0.07
68.9984 C3HO2- 1 68.9982 2.35
69.0346 C4H5O- 1 69.0346 0.79
71.0139 C3H3O2- 1 71.0139 -0.02
72.9931 C2HO3- 1 72.9931 -0.49
78.0349 C5H4N- 1 78.0349 -0.52
79.9904 C4O2- 1 79.9904 -0.11
82.006 C4H2O2- 1 82.006 -0.32
90.0348 C6H4N- 2 90.0349 -1.6
91.019 C6H3O- 1 91.0189 0.99
91.0302 C5H3N2- 1 91.0302 0.2
92.0221 CH4N2O3- 1 92.0227 -6.87
92.0231 CH4N2O3- 1 92.0227 4.07
92.0266 C6H4O- 2 92.0268 -2.17
92.0381 C5H4N2- 1 92.038 1.12
93.022 C5H3NO- 2 93.022 0.35
93.0346 C6H5O- 2 93.0346 -0.01
93.0456 C5H5N2- 1 93.0458 -2.01
94.0298 C5H4NO- 2 94.0298 -0.6
95.0139 C5H3O2- 2 95.0139 0.32
96.0091 C4H2NO2- 2 96.0091 0.47
97.0296 C5H5O2- 2 97.0295 0.64
105.0219 C6H3NO- 3 105.022 -0.93
106.0061 C6H2O2- 2 106.006 0.99
106.0299 C6H4NO- 3 106.0298 0.93
107.0378 C6H5NO- 3 107.0377 1.11
108.0217 C6H4O2- 2 108.0217 0.28
118.0299 C7H4NO- 3 118.0298 0.41
120.0091 C6H2NO2- 3 120.0091 -0.32
120.0455 C7H6NO- 3 120.0455 0.24
121.0168 C6H3NO2- 3 121.0169 -0.71
122.0248 C6H4NO2- 3 122.0248 0.4
123.0088 C6H3O3- 2 123.0088 0.55
131.0375 C8H5NO- 4 131.0377 -1.3
134.0248 C7H4NO2- 4 134.0248 0.43
136.0168 C7H4O3- 3 136.0166 1.24
141.071 C11H9- 2 141.071 0.46
143.0502 C10H7O- 4 143.0502 -0.15
144.0455 C9H6NO- 5 144.0455 0.33
148.0405 C8H6NO2- 5 148.0404 0.84
149.0119 C7H3NO3- 3 149.0118 0.5
156.0584 C11H8O- 4 156.0581 1.84
158.0487 C9H6N2O- 3 158.0486 0.75
167.0504 C12H7O- 4 167.0502 0.92
167.0618 C11H7N2- 3 167.0615 2
168.0695 C11H8N2- 2 168.0693 1.38
169.066 C12H9O- 4 169.0659 0.69
171.0456 C11H7O2- 4 171.0452 2.48
171.0566 C10H7N2O- 3 171.0564 1.39
183.0457 C12H7O2- 4 183.0452 2.88
183.0565 C11H7N2O- 3 183.0564 0.7
184.0532 C12H8O2- 4 184.053 0.98
195.0564 C12H7N2O- 4 195.0564 0.33
196.0644 C12H8N2O- 3 196.0642 0.97
197.0722 C12H9N2O- 3 197.072 0.99
199.0513 C11H7N2O2- 4 199.0513 0.08
200.0591 C11H8N2O2- 3 200.0591 -0.05
202.0386 C10H6N2O3- 3 202.0384 0.79
212.0594 C12H8N2O2- 4 212.0591 1.06
220.0769 C15H10NO- 4 220.0768 0.7
222.0669 C13H8N3O- 3 222.0673 -1.58
240.0546 C13H8N2O3- 5 240.054 2.44
248.0835 C15H10N3O- 3 248.0829 2.25
262.0987 C16H12N3O- 1 262.0986 0.56
289.1097 C17H13N4O- 1 289.1095 0.57
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
65.9985 14602.2 19
68.0142 7386.6 9
68.9984 5443.1 7
69.0346 4770.2 6
71.0139 3175.9 4
72.9931 3316.6 4
78.0349 2747.9 3
79.9904 2968.9 3
82.006 13269.3 17
90.0348 10607 13
91.019 18369.8 24
91.0302 48175.2 63
92.0221 2490.2 3
92.0231 2645 3
92.0266 25314.3 33
92.0381 14324.6 18
93.022 15902.7 20
93.0346 10642.7 13
93.0456 3420.9 4
94.0298 16432 21
95.0139 206788 270
96.0091 8407.4 11
97.0296 3397.2 4
105.0219 14745.1 19
106.0061 10556.9 13
106.0299 4568.4 5
107.0378 6418.1 8
108.0217 176580.2 231
118.0299 24041.4 31
120.0091 4273.4 5
120.0455 4229.4 5
121.0168 12006.4 15
122.0248 522390.1 684
123.0088 26495.3 34
131.0375 6702.4 8
134.0248 4448.9 5
136.0168 3313.6 4
141.071 5279 6
143.0502 14379.3 18
144.0455 4601.2 6
148.0405 11703.2 15
149.0119 3668.7 4
156.0584 5102.1 6
158.0487 12642.8 16
167.0504 73817.9 96
167.0618 4472.1 5
168.0695 11288.1 14
169.066 71803.1 94
171.0456 7152.3 9
171.0566 12765.5 16
183.0457 10487.1 13
183.0565 102990.7 134
184.0532 9956.2 13
195.0564 7196.1 9
196.0644 106707.6 139
197.0722 762768.3 999
199.0513 37765 49
200.0591 4451.4 5
202.0386 13713.8 17
212.0594 208072 272
220.0769 2884.1 3
222.0669 4795.5 6
240.0546 12203.9 15
248.0835 4599.8 6
262.0987 3986.6 5
289.1097 5116.3 6
//
