ACCESSION: MSBNK-LCSB-LU104703
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 45; 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 8842
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8838
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.948 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 1223138.125
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$SPLASH: splash10-014l-3961000000-a8f0fb4d700fc22afe88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.93
  53.0386 C4H5+ 1 53.0386 0.54
  67.0417 C4H5N+ 1 67.0417 0.58
  68.9971 C3HO2+ 1 68.9971 0.57
  81.0336 C5H5O+ 1 81.0335 1.01
  91.0179 C6H3O+ 1 91.0178 1.03
  93.0448 C5H5N2+ 1 93.0447 1.17
  94.0527 C5H6N2+ 1 94.0525 1.1
  95.0491 C6H7O+ 2 95.0491 -0.22
  95.0604 C5H7N2+ 1 95.0604 0.71
  105.0449 C6H5N2+ 2 105.0447 1.49
  106.029 C6H4NO+ 2 106.0287 2.43
  107.0128 C6H3O2+ 2 107.0128 0.86
  109.0285 C6H5O2+ 2 109.0284 0.79
  111.0441 C6H7O2+ 2 111.0441 0.52
  111.0557 C5H7N2O+ 1 111.0553 3.93
  115.0543 C9H7+ 2 115.0542 0.43
  119.0129 C7H3O2+ 2 119.0128 1.17
  121.0399 C6H5N2O+ 2 121.0396 1.77
  122.0238 C6H4NO2+ 3 122.0237 1.15
  134.0237 C7H4NO2+ 4 134.0237 0.66
  137.0235 C7H5O3+ 3 137.0233 1.09
  139.0544 C11H7+ 2 139.0542 1.25
  140.062 C11H8+ 2 140.0621 -0.26
  143.0606 C9H7N2+ 3 143.0604 1.56
  147.019 C7H3N2O2+ 2 147.0189 0.48
  152.0344 C7H6NO3+ 3 152.0342 1.01
  155.0342 C7H7O4+ 4 155.0339 2.09
  157.0069 C5H5N2O2S+ 2 157.0066 1.83
  158.06 C10H8NO+ 5 158.06 -0.07
  165.0297 C7H5N2O3+ 1 165.0295 1.21
  167.0498 C12H7O+ 4 167.0491 4.01
  167.0604 C11H7N2+ 3 167.0604 0.24
  168.0573 C12H8O+ 4 168.057 1.82
  168.0683 C11H8N2+ 3 168.0682 0.8
  169.0761 C11H9N2+ 3 169.076 0.28
  171.0553 C10H7N2O+ 3 171.0553 -0.18
  177.0343 C13H5O+ 5 177.0335 4.29
  179.0453 C8H7N2O3+ 3 179.0451 1.27
  183.0553 C11H7N2O+ 4 183.0553 -0.12
  185.0712 C11H9N2O+ 3 185.0709 1.24
  186.0552 C11H8NO2+ 5 186.055 1.36
  195.0552 C12H7N2O+ 4 195.0553 -0.5
  197.0716 C6H15NO4S+ 4 197.0716 -0.39
  199.0504 C11H7N2O2+ 4 199.0502 1.03
  202.0734 C11H10N2O2+ 3 202.0737 -1.55
  213.066 C12H9N2O2+ 4 213.0659 0.72
  223.0501 C13H7N2O2+ 4 223.0502 -0.3
  226.0612 C12H8N3O2+ 5 226.0611 0.46
  241.0609 C13H9N2O3+ 4 241.0608 0.44
  242.0689 C13H10N2O3+ 4 242.0686 1.16
  256.0483 C13H8N2O4+ 4 256.0479 1.92
  257.0559 C13H9N2O4+ 4 257.0557 0.81
  259.0718 C13H11N2O4+ 4 259.0713 1.67
  261.1023 C17H13N2O+ 2 261.1022 0.08
  269.0675 C13H9N4O3+ 4 269.0669 2.03
  273.0509 C13H9N2O5+ 5 273.0506 1.01
  287.0799 C10H15N4O4S+ 4 287.0809 -3.3
  289.1092 C17H13N4O+ 2 289.1084 2.73
  305.0226 C13H9N2O5S+ 4 305.0227 -0.31
  315.088 C18H11N4O2+ 3 315.0877 1.09
  317.1039 C18H13N4O2+ 2 317.1033 1.79
  332.0911 C18H12N4O3+ 1 332.0904 2.25
  333.0983 C18H13N4O3+ 1 333.0982 0.29
  335.1143 C18H15N4O3+ 1 335.1139 1.32
  349.0935 C18H13N4O4+ 1 349.0931 1.04
  381.0659 C18H13N4O4S+ 1 381.0652 1.79
  399.0761 C18H15N4O5S+ 1 399.0758 0.86
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  53.0023 5695.7 18
  53.0386 2721.2 8
  67.0417 27738.8 90
  68.9971 2467 8
  81.0336 12878.4 41
  91.0179 41133.7 133
  93.0448 5040.4 16
  94.0527 220830.9 719
  95.0491 3555.6 11
  95.0604 17167.4 55
  105.0449 4634.4 15
  106.029 2947.9 9
  107.0128 4261.1 13
  109.0285 6869.3 22
  111.0441 6457.4 21
  111.0557 2811.5 9
  115.0543 6721.7 21
  119.0129 227458.2 740
  121.0399 13150.1 42
  122.0238 15964.1 51
  134.0237 7482.3 24
  137.0235 44286.7 144
  139.0544 55187.1 179
  140.062 2289.4 7
  143.0606 3115 10
  147.019 5281.9 17
  152.0344 31091.8 101
  155.0342 17963.1 58
  157.0069 11556 37
  158.06 1972.5 6
  165.0297 306700.6 999
  167.0498 4570.4 14
  167.0604 8626.2 28
  168.0573 5118.2 16
  168.0683 6454 21
  169.0761 23124 75
  171.0553 7606.5 24
  177.0343 3196.1 10
  179.0453 6917 22
  183.0553 4090.8 13
  185.0712 20303.6 66
  186.0552 7801.1 25
  195.0552 3673.6 11
  197.0716 3664.3 11
  199.0504 8984.8 29
  202.0734 2838.6 9
  213.066 129781.4 422
  223.0501 13964.3 45
  226.0612 9669.5 31
  241.0609 127648.3 415
  242.0689 24963.9 81
  256.0483 6558.1 21
  257.0559 113789.2 370
  259.0718 49761.3 162
  261.1023 3579.3 11
  269.0675 10126.7 32
  273.0509 101583.4 330
  287.0799 12387.5 40
  289.1092 4634.2 15
  305.0226 5437.2 17
  315.088 19079.7 62
  317.1039 38114 124
  332.0911 7115.8 23
  333.0983 18717.8 60
  335.1143 2763.1 9
  349.0935 7011.5 22
  381.0659 43073.1 140
  399.0761 3776.8 12
//