ACCESSION: MSBNK-LCSB-LU104704
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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8833
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8830
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1153133.25
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$SPLASH: splash10-014l-5900000000-6f7743ad0c7585e990f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.84
  53.0387 C4H5+ 1 53.0386 1.9
  63.0228 C5H3+ 1 63.0229 -1.8
  65.0385 C5H5+ 1 65.0386 -0.79
  67.0416 C4H5N+ 1 67.0417 -0.29
  68.9972 C3HO2+ 1 68.9971 1.25
  80.013 C4H2NO+ 1 80.0131 -0.7
  81.0335 C5H5O+ 1 81.0335 0.68
  91.0179 C6H3O+ 1 91.0178 0.65
  93.0447 C5H5N2+ 1 93.0447 -0.11
  94.0526 C5H6N2+ 1 94.0525 0.56
  95.0127 C5H3O2+ 2 95.0128 -0.19
  95.0491 C6H7O+ 2 95.0491 0.04
  95.0605 C5H7N2+ 1 95.0604 0.98
  96.0444 C5H6NO+ 2 96.0444 0.33
  105.0448 C6H5N2+ 2 105.0447 0.78
  106.0289 C6H4NO+ 3 106.0287 1.87
  107.013 C6H3O2+ 1 107.0128 2.58
  109.0284 C6H5O2+ 2 109.0284 0.02
  111.044 C6H7O2+ 2 111.0441 -0.53
  111.0555 C5H7N2O+ 1 111.0553 1.92
  115.0543 C9H7+ 2 115.0542 0.25
  119.0128 C7H3O2+ 2 119.0128 0.65
  122.0238 C6H4NO2+ 3 122.0237 1.56
  128.0496 C9H6N+ 3 128.0495 0.6
  134.0237 C7H4NO2+ 4 134.0237 0.17
  137.0234 C7H5O3+ 3 137.0233 0.5
  139.0543 C11H7+ 2 139.0542 0.54
  140.0495 C10H6N+ 3 140.0495 0.35
  141.0183 C6H5O4+ 4 141.0182 0.71
  143.0604 C9H7N2+ 3 143.0604 0.18
  147.019 C7H3N2O2+ 2 147.0189 0.76
  151.0387 C8H7O3+ 3 151.039 -2.01
  152.0343 C7H6NO3+ 3 152.0342 0.55
  154.9778 C4HN3O2S+ 3 154.9784 -3.57
  155.034 C7H7O4+ 4 155.0339 1.02
  155.0495 C11H7O+ 4 155.0491 2.31
  155.0603 C10H7N2+ 3 155.0604 -0.26
  156.0447 C10H6NO+ 5 156.0444 2.04
  156.0683 C10H8N2+ 3 156.0682 0.63
  157.0068 C5H5N2O2S+ 2 157.0066 0.95
  157.0762 C10H9N2+ 3 157.076 0.84
  158.0598 C10H8NO+ 5 158.06 -1.82
  165.0296 C7H5N2O3+ 1 165.0295 0.54
  166.0522 C11H6N2+ 4 166.0525 -1.91
  167.0605 C11H7N2+ 3 167.0604 0.86
  168.0571 C12H8O+ 4 168.057 0.61
  168.0682 C11H8N2+ 3 168.0682 0.14
  169.0761 C11H9N2+ 3 169.076 0.16
  171.0553 C10H7N2O+ 3 171.0553 0.06
  172.9884 C4H3N3O3S+ 3 172.989 -3.05
  179.0451 C8H7N2O3+ 2 179.0451 -0.24
  181.0632 C11H7N3+ 4 181.0634 -1.28
  182.0718 C5H14N2O3S+ 3 182.072 -0.86
  183.055 C11H7N2O+ 4 183.0553 -1.37
  185.0346 C10H5N2O2+ 4 185.0346 0.37
  185.071 C11H9N2O+ 4 185.0709 0.33
  186.055 C11H8NO2+ 6 186.055 0.38
  197.0712 C12H9N2O+ 3 197.0709 1.55
  200.0579 C11H8N2O2+ 4 200.058 -0.82
  202.0736 C11H10N2O2+ 3 202.0737 -0.39
  213.0658 C12H9N2O2+ 4 213.0659 -0.2
  241.0608 C13H9N2O3+ 4 241.0608 0.13
  256.0486 C13H8N2O4+ 4 256.0479 2.95
  257.0558 C13H9N2O4+ 3 257.0557 0.65
  259.0722 C13H11N2O4+ 4 259.0713 3.16
  266.0355 C11H10N2O4S+ 4 266.0356 -0.22
  273.0506 C13H9N2O5+ 5 273.0506 -0.16
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0022 6381.3 14
  53.0387 7364 16
  63.0228 13353.5 29
  65.0385 2196.8 4
  67.0416 106685.2 238
  68.9972 3769.7 8
  80.013 4131.8 9
  81.0335 33590.1 75
  91.0179 178148.5 398
  93.0447 13621.8 30
  94.0526 355984 795
  95.0127 3064 6
  95.0491 8257.6 18
  95.0605 8728.7 19
  96.0444 6722.9 15
  105.0448 7813.9 17
  106.0289 2812.5 6
  107.013 3016.2 6
  109.0284 19862.2 44
  111.044 5975 13
  111.0555 1898.8 4
  115.0543 4629.7 10
  119.0128 447046.5 999
  122.0238 5077.5 11
  128.0496 4042.5 9
  134.0237 3040.1 6
  137.0234 94457.2 211
  139.0543 83992.6 187
  140.0495 7490 16
  141.0183 2218.6 4
  143.0604 4979.5 11
  147.019 9348 20
  151.0387 2328.4 5
  152.0343 10984.3 24
  154.9778 3381.6 7
  155.034 13713 30
  155.0495 11002.7 24
  155.0603 17593.2 39
  156.0447 2097.6 4
  156.0683 4313.6 9
  157.0068 5801 12
  157.0762 34364.5 76
  158.0598 5021.3 11
  165.0296 256238.6 572
  166.0522 3000.2 6
  167.0605 13363.3 29
  168.0571 3399.1 7
  168.0682 16037.9 35
  169.0761 31393.3 70
  171.0553 11136.9 24
  172.9884 8446.9 18
  179.0451 5829.4 13
  181.0632 3188.9 7
  182.0718 2591.9 5
  183.055 13686.2 30
  185.0346 7183.9 16
  185.071 26271.5 58
  186.055 4006.6 8
  197.0712 1892.8 4
  200.0579 8919.4 19
  202.0736 6532.1 14
  213.0658 19840.9 44
  241.0608 17147.8 38
  256.0486 2808.9 6
  257.0558 49893 111
  259.0722 5127.8 11
  266.0355 2137.2 4
  273.0506 16283.4 36
//