ACCESSION: MSBNK-CASMI_2016-SM850104
RECORD_TITLE: Furosemide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8501

CH$NAME: Furosemide
CH$NAME: 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁ClN₂O₅S
CH$EXACT_MASS: 330.00772
CH$SMILES: NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
CH$LINK: CAS 54-31-9
CH$LINK: CHEBI 47426
CH$LINK: KEGG D00331
CH$LINK: PUBCHEM CID:3440
CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3322
CH$LINK: COMPTOX DTXSID6020648

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.085 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.1624
MS$FOCUSED_ION: PRECURSOR_M/Z 331.015
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-9000000000-f6727b05eb8ee02a6e7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.2
  81.0335 C5H5O+ 1 81.0335 0.38
  96.0445 C5H6NO+ 2 96.0444 1.1
  98.9842 CH4ClO3+ 1 98.9843 -1.83
  115.948 C4HClS+ 1 115.9482 -2.12
  134.0968 C9H12N+ 1 134.0964 2.85
  185.9953 C7H5ClNO3+ 2 185.9952 0.43
  203.0133 C11H6ClNO+ 2 203.0132 0.48
  205.0101 C2H8ClN3O6+ 1 205.0096 2.27
  222.0128 C12H4N3S+ 1 222.012 3.22
  231.9975 C12H7ClNS+ 1 231.9982 -3.06
  233.005 C12H8ClNS+ 1 233.006 -4.6
  237.0003 C11H8ClNOS+ 1 237.001 -2.65
  244.9784 C8H6ClN2O3S+ 2 244.9782 0.7
  256.9946 C10HN4O5+ 2 256.9941 1.94
  262.9889 C8H8ClN2O4S+ 2 262.9888 0.42
  284.9914 C10H6ClN2O6+ 2 284.9909 1.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0388 50807 39
  81.0335 1285076 999
  96.0445 9490.6 7
  98.9842 24247.1 18
  115.948 4454.4 3
  134.0968 4272.8 3
  185.9953 6709.6 5
  203.0133 5075.8 3
  205.0101 33541.1 26
  222.0128 7048.2 5
  231.9975 4857.3 3
  233.005 3817.2 2
  237.0003 8124.9 6
  244.9784 4716.3 3
  256.9946 4610.7 3
  262.9889 24387 18
  284.9914 7962.2 6
//