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MassBank Record: EA260059

Furosemide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EA260059
RECORD_TITLE: Furosemide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-000i-0090000000-33053544119c01ac6b45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9656 NO2S- 1 77.9655 1.25
  204.9845 C6H6ClN2O2S- 2 204.9844 0.54
  206.0374 C11H9ClNO- 2 206.0378 -1.82
  249.0334 C11H9N2O3S- 1 249.0339 -2.32
  285.0106 C11H10ClN2O3S- 1 285.0106 -0.09
  329.0003 C12H10ClN2O5S- 1 329.0004 -0.35
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.9656 13548.5 15
  204.9845 296815 336
  206.0374 19008.4 21
  249.0334 17178.8 19
  285.0106 881598.5 999
  329.0003 43643.2 49
//

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