ACCESSION: MSBNK-LCSB-LU104702
RECORD_TITLE: Sulfasalazine; LC-ESI-QFT; MS2; CE: 30; 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 8867
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8863
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 882192.625
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$SPLASH: splash10-001i-0019000000-1c04280d00a76cdae031
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0526 C5H6N2+ 1 94.0525 0.61
  95.0489 C6H7O+ 2 95.0491 -2.55
  95.0605 C5H7N2+ 1 95.0604 0.87
  119.0129 C7H3O2+ 2 119.0128 0.92
  121.0396 C6H5N2O+ 2 121.0396 -0.69
  122.0234 C6H4NO2+ 3 122.0237 -1.85
  134.0236 C7H4NO2+ 3 134.0237 -0.14
  137.0231 C7H5O3+ 2 137.0233 -1.58
  152.0344 C7H6NO3+ 3 152.0342 1.41
  165.0296 C7H5N2O3+ 1 165.0295 1.03
  197.0714 C6H15NO4S+ 4 197.0716 -1.4
  199.0501 C11H7N2O2+ 4 199.0502 -0.73
  213.0661 C12H9N2O2+ 5 213.0659 0.94
  223.0502 C13H7N2O2+ 4 223.0502 -0.03
  226.0612 C12H8N3O2+ 5 226.0611 0.53
  241.0606 C13H9N2O3+ 4 241.0608 -0.64
  242.0686 C13H10N2O3+ 4 242.0686 -0.04
  256.0475 C13H8N2O4+ 3 256.0479 -1.42
  257.0559 C13H9N2O4+ 4 257.0557 0.92
  259.0717 C13H11N2O4+ 4 259.0713 1.55
  261.1022 C17H13N2O+ 2 261.1022 -0.27
  269.0672 C13H9N4O3+ 4 269.0669 0.9
  273.0507 C13H9N2O5+ 5 273.0506 0.45
  287.0811 C10H15N4O4S+ 5 287.0809 0.95
  289.1096 C17H13N4O+ 2 289.1084 4.1
  305.0229 C13H9N2O5S+ 4 305.0227 0.79
  315.088 C18H11N4O2+ 3 315.0877 0.99
  317.1036 C18H13N4O2+ 2 317.1033 1.02
  332.0909 C18H12N4O3+ 1 332.0904 1.52
  333.0986 C18H13N4O3+ 1 333.0982 1.03
  335.1142 C18H15N4O3+ 1 335.1139 0.96
  349.0933 C18H13N4O4+ 1 349.0931 0.6
  381.0657 C18H13N4O4S+ 1 381.0652 1.23
  399.0764 C18H15N4O5S+ 1 399.0758 1.55
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  94.0526 16313.1 21
  95.0489 2501.4 3
  95.0605 26318.8 35
  119.0129 19981.2 26
  121.0396 8473.2 11
  122.0234 6251.3 8
  134.0236 1956.4 2
  137.0231 6767.9 9
  152.0344 13009.3 17
  165.0296 43014.9 57
  197.0714 5433.1 7
  199.0501 7195.2 9
  213.0661 41515.1 55
  223.0502 5407 7
  226.0612 13659.4 18
  241.0606 49260.2 65
  242.0686 5478.9 7
  256.0475 3999.1 5
  257.0559 26934.5 35
  259.0717 18118.1 24
  261.1022 5657.4 7
  269.0672 3370.8 4
  273.0507 38002.3 50
  287.0811 3867.5 5
  289.1096 3014.6 4
  305.0229 20595.5 27
  315.088 24167.5 32
  317.1036 158693.3 211
  332.0909 50540.3 67
  333.0986 69988.4 93
  335.1142 20094.9 26
  349.0933 43961.1 58
  381.0657 748680.5 999
  399.0764 146157.7 195
//