MassBank Record: SM850104



 Furosemide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3322
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //