ACCESSION: MSBNK-LCSB-LU104706
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 90; 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 8819
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8816
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1083246.125
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-9300000000-51bcec5ce1a99f7c2946
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.55
53.0022 C3HO+ 1 53.0022 0.62
53.0386 C4H5+ 1 53.0386 0.47
55.0179 C3H3O+ 1 55.0178 1.22
62.0151 C5H2+ 1 62.0151 -0.14
63.0229 C5H3+ 1 63.0229 0.01
65.0385 C5H5+ 1 65.0386 -0.44
66.034 C4H4N+ 1 66.0338 2.31
67.0416 C4H5N+ 1 67.0417 -0.06
68.9972 C3HO2+ 1 68.9971 1.8
76.0308 C6H4+ 1 76.0308 0.69
79.018 C5H3O+ 1 79.0178 1.87
80.0131 C4H2NO+ 1 80.0131 0.16
81.0335 C5H5O+ 1 81.0335 0.4
89.0386 C7H5+ 1 89.0386 -0.05
91.0179 C6H3O+ 1 91.0178 0.4
92.0255 C6H4O+ 2 92.0257 -1.33
93.0449 C5H5N2+ 1 93.0447 1.37
94.0526 C5H6N2+ 1 94.0525 0.56
95.0492 C6H7O+ 2 95.0491 0.29
95.0604 C5H7N2+ 1 95.0604 0.17
96.0445 C5H6NO+ 1 96.0444 1.29
105.0447 C6H5N2+ 2 105.0447 -0.6
106.0286 C6H4NO+ 3 106.0287 -1.23
107.0127 C6H3O2+ 2 107.0128 -0.13
109.0284 C6H5O2+ 2 109.0284 -0.26
113.0385 C9H5+ 2 113.0386 -0.42
115.0541 C9H7+ 2 115.0542 -0.87
119.0128 C7H3O2+ 2 119.0128 0.58
119.0234 C6H3N2O+ 2 119.024 -5.21
121.0399 C6H5N2O+ 2 121.0396 2.32
127.0542 C10H7+ 2 127.0542 -0.52
128.0496 C9H6N+ 3 128.0495 0.6
129.0448 C8H5N2+ 3 129.0447 0.52
136.0268 C6H4N2O2+ 2 136.0267 0.57
137.0234 C7H5O3+ 3 137.0233 0.94
139.0543 C11H7+ 2 139.0542 0.43
140.0496 C10H6N+ 3 140.0495 1.11
155.0602 C10H7N2+ 3 155.0604 -1.05
156.0683 C10H8N2+ 3 156.0682 0.53
157.076 C10H9N2+ 3 157.076 0.16
165.0294 C7H5N2O3+ 1 165.0295 -0.2
166.0527 C11H6N2+ 3 166.0525 1.03
167.0603 C11H7N2+ 3 167.0604 -0.33
168.0681 C11H8N2+ 3 168.0682 -0.58
169.0763 C11H9N2+ 3 169.076 1.69
180.0556 C11H6N3+ 4 180.0556 -0.11
181.0633 C11H7N3+ 4 181.0634 -1.02
185.0348 C10H5N2O2+ 3 185.0346 1.45
200.058 C11H8N2O2+ 4 200.058 -0.13
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
51.023 3666.9 8
53.0022 12699.6 30
53.0386 14588.9 34
55.0179 7418.2 17
62.0151 6297.5 15
63.0229 74732.5 178
65.0385 4526.1 10
66.034 1961.4 4
67.0416 415599.7 993
68.9972 4028 9
76.0308 21616.8 51
79.018 3917.9 9
80.0131 16655 39
81.0335 82933.5 198
89.0386 4844.8 11
91.0179 417918.5 999
92.0255 4400.4 10
93.0449 11135.4 26
94.0526 201806.6 482
95.0492 12026.8 28
95.0604 6662.2 15
96.0445 15413 36
105.0447 7007.1 16
106.0286 2785.3 6
107.0127 6660.2 15
109.0284 10059.6 24
113.0385 5871.8 14
115.0541 4076.4 9
119.0128 207593.2 496
119.0234 13599.9 32
121.0399 2740 6
127.0542 3672.6 8
128.0496 6314.4 15
129.0448 7678.3 18
136.0268 2797.2 6
137.0234 43970 105
139.0543 29570.4 70
140.0496 13430.8 32
155.0602 15672.7 37
156.0683 8772.4 20
157.076 9442.2 22
165.0294 5227.1 12
166.0527 4619.8 11
167.0603 3473.6 8
168.0681 19988.2 47
169.0763 11655.3 27
180.0556 2455.9 5
181.0633 2541.1 6
185.0348 9423.5 22
200.058 3283.9 7
//
