ACCESSION: MSBNK-LCSB-LU104705
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 75; 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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8829
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8824
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: PUBCHEM
CID:5339
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.988 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 399.0758
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1822358.5
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: splash10-014l-9700000000-4e086e03414f85bf6101
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.8
53.0023 C3HO+ 1 53.0022 2.28
53.0386 C4H5+ 1 53.0386 0.39
55.0178 C3H3O+ 1 55.0178 -0.86
62.0151 C5H2+ 1 62.0151 0.53
63.0229 C5H3+ 1 63.0229 -0.17
66.0337 C4H4N+ 1 66.0338 -1.15
67.0417 C4H5N+ 1 67.0417 0.28
68.997 C3HO2+ 1 68.9971 -0.85
76.0309 C6H4+ 1 76.0308 1.5
79.018 C5H3O+ 1 79.0178 2.16
80.0132 C4H2NO+ 1 80.0131 1.21
81.0336 C5H5O+ 1 81.0335 0.77
89.0385 C7H5+ 1 89.0386 -1.08
91.0179 C6H3O+ 1 91.0178 0.82
92.026 C6H4O+ 1 92.0257 3.56
93.0448 C5H5N2+ 1 93.0447 0.38
94.0526 C5H6N2+ 1 94.0525 0.72
95.0492 C6H7O+ 2 95.0491 0.77
95.0604 C5H7N2+ 1 95.0604 0.09
96.0444 C5H6NO+ 2 96.0444 0.02
105.0448 C6H5N2+ 2 105.0447 0.63
107.0127 C6H3O2+ 2 107.0128 -0.06
109.0283 C6H5O2+ 2 109.0284 -0.68
111.044 C6H7O2+ 2 111.0441 -0.39
113.0387 C9H5+ 2 113.0386 0.8
119.0129 C7H3O2+ 2 119.0128 0.84
127.0544 C10H7+ 2 127.0542 1.04
128.0495 C9H6N+ 3 128.0495 0.36
129.0447 C8H5N2+ 3 129.0447 -0.07
136.0267 C6H4N2O2+ 2 136.0267 -0.44
137.0234 C7H5O3+ 3 137.0233 0.94
139.0543 C11H7+ 2 139.0542 0.76
140.0495 C10H6N+ 3 140.0495 0.35
143.0606 C9H7N2+ 3 143.0604 1.46
152.0343 C7H6NO3+ 3 152.0342 0.85
155.0337 C7H7O4+ 4 155.0339 -1.15
155.0494 C11H7O+ 4 155.0491 1.53
155.0603 C10H7N2+ 3 155.0604 -0.56
156.0446 C10H6NO+ 5 156.0444 1.35
156.0681 C10H8N2+ 3 156.0682 -0.64
157.0068 C5H5N2O2S+ 2 157.0066 0.95
157.076 C10H9N2+ 3 157.076 0.06
158.0603 C10H8NO+ 5 158.06 1.46
165.0296 C7H5N2O3+ 1 165.0295 0.63
166.0524 C11H6N2+ 3 166.0525 -1
167.0603 C11H7N2+ 3 167.0604 -0.15
168.0683 C11H8N2+ 3 168.0682 0.5
169.0762 C11H9N2+ 3 169.076 1.33
171.0555 C10H7N2O+ 3 171.0553 1.49
172.9887 C4H3N3O3S+ 3 172.989 -1.37
180.0552 C11H6N3+ 4 180.0556 -2.31
181.0634 C11H7N3+ 4 181.0634 -0.01
182.0718 C5H14N2O3S+ 3 182.072 -0.69
185.0346 C10H5N2O2+ 4 185.0346 0.13
185.071 C11H9N2O+ 4 185.0709 0.16
200.0582 C11H8N2O2+ 4 200.058 0.71
202.0736 C11H10N2O2+ 3 202.0737 -0.31
257.0557 C13H9N2O4+ 3 257.0557 -0.07
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
51.0231 3718.3 8
53.0023 9676.7 21
53.0386 9631.3 21
55.0178 1994 4
62.0151 2231.7 4
63.0229 31871.1 70
66.0337 2438.8 5
67.0417 258345.9 574
68.997 4490.4 9
76.0309 10579.9 23
79.018 2903.3 6
80.0132 12135 26
81.0336 66847 148
89.0385 2792.1 6
91.0179 328795.9 731
92.026 2379.7 5
93.0448 17888.7 39
94.0526 307854.1 684
95.0492 12307.4 27
95.0604 4988 11
96.0444 7901.4 17
105.0448 5388.4 11
107.0127 6353.6 14
109.0283 18985.6 42
111.044 2616.9 5
113.0387 3087.7 6
119.0129 449207.8 999
127.0544 5614.7 12
128.0495 5715 12
129.0447 4066.8 9
136.0267 2198.2 4
137.0234 91006.3 202
139.0543 56791.2 126
140.0495 14616.5 32
143.0606 3450.1 7
152.0343 3704.3 8
155.0337 3044.6 6
155.0494 9312.4 20
155.0603 23547 52
156.0446 1953.6 4
156.0681 8131.5 18
157.0068 2217.7 4
157.076 22036.2 49
158.0603 3845 8
165.0296 54721.6 121
166.0524 4121.1 9
167.0603 5996.7 13
168.0683 14042.8 31
169.0762 20060.9 44
171.0555 2074.4 4
172.9887 4829.6 10
180.0552 2703.8 6
181.0634 2225.8 4
182.0718 2800.5 6
185.0346 14609.9 32
185.071 8506.8 18
200.0582 4735 10
202.0736 3210.5 7
257.0557 5971.5 13
//
