MassBank Record: EA260057

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Furosemide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: EA260057
RECORD_TITLE: Furosemide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2600

CH$NAME: Furosemide CH$NAME: Frusemide CH$NAME: 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11ClN2O5S CH$EXACT_MASS: 330.0077 CH$SMILES: NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O CH$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: HMDB HMDB01933 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 329.0001 MS$FOCUSED_ION: PRECURSOR_M/Z 329.0004 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-9400000000-23cfec716ac8fbcb092f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.9655 NO2S- 1 77.9655 -0.16 94.0297 C5H4NO- 1 94.0298 -1.67 104.0384 C6H4N2- 2 104.038 4.36 121.0404 C6H5N2O- 1 121.0407 -2.53 126.012 C6H5ClN- 1 126.0116 3.01 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 77.9655 55727.2 999 94.0297 29922.7 536 104.0384 9859.7 176 121.0404 18522.8 332 126.012 14481.8 259 //