ACCESSION: MSBNK-Eawag-EA260002
RECORD_TITLE: Furosemide; LC-ESI-ITFT; MS2; CE: 15%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 352.9975
MS$FOCUSED_ION: PRECURSOR_M/Z 331.015
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$SPLASH: splash10-001i-9110000000-505f1e781d384073f688
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0335 C5H5O+ 1 81.0335 -0.51
  98.984 CH4ClO3+ 1 98.9843 -3.62
  174.9924 C3H3N4O3S+ 2 174.992 2.3
  176.9892 C5H6ClN2OS+ 1 176.9884 4.36
  252.997 C11H8ClNO2S+ 1 252.9959 4.55
  254.9935 C10H6ClNO5+ 1 254.9929 2.39
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  81.0335 71051.9 999
  98.984 19373 272
  174.9924 4271.9 60
  176.9892 11515.9 161
  252.997 9433.9 132
  254.9935 3892.6 54
//