MassBank Record: SM850151



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


ACCESSION: SM850151
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.167 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 329.0005 MS$FOCUSED_ION: PRECURSOR_M/Z 329.0004 MS$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: splash10-0ug0-0193000000-b55039ca13cbc3acd9a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0172 C3HN3- 1 79.0176 -4.93 94.0283 C3H2N4- 1 94.0285 -1.63 116.0497 H10N3O2S- 1 116.0499 -1.75 126.0111 C9H2O- 2 126.0111 0.12 140.9984 C9HO2- 2 140.9982 1.49 141.0459 C9H5N2- 1 141.0458 0.76 142.0661 C10H8N- 1 142.0662 -0.63 144.046 C6H9ClN2- 2 144.046 0.2 146.0609 C9H8NO- 1 146.0611 -1.4 156.0692 C10H8N2- 1 156.0693 -0.74 157.0532 C10H7NO- 2 157.0533 -0.63 157.077 C10H9N2- 1 157.0771 -0.57 158.0484 C9H6N2O- 1 158.0486 -1.22 167.0613 C11H7N2- 1 167.0615 -0.96 169.0079 C6H5N2O2S- 1 169.0077 1.09 169.0531 C11H7NO- 2 169.0533 -1.42 170.0616 C11H8NO- 1 170.0611 2.5 172.0404 C10H6NO2- 2 172.0404 0.15 173.0722 C10H9N2O- 1 173.072 0.88 178.0427 C10H9ClN- 1 178.0429 -0.95 179.0375 C12H5NO- 2 179.0377 -0.96 184.0647 C11H8N2O- 1 184.0642 2.91 185.0485 C11H7NO2- 2 185.0482 1.25 185.0718 C11H9N2O- 1 185.072 -1.26 187.9583 C6H3ClNO2S- 2 187.9579 2.38 189.9741 C6H5ClNO2S- 1 189.9735 3.25 201.0667 C11H9N2O2- 1 201.067 -1.07 203.9757 C9H2NO3S- 2 203.9761 -1.72 204.9843 C6H6ClN2O2S- 2 204.9844 -0.33 206.0377 C11H9ClNO- 1 206.0378 -0.35 221.0486 C11H10ClN2O- 1 221.0487 -0.67 228.9843 C8H6ClN2O2S- 2 228.9844 -0.23 243.0002 C9H8ClN2O2S- 2 243 0.53 249.0338 C11H9N2O3S- 1 249.0339 -0.37 257.016 C10H10ClN2O2S- 1 257.0157 1.25 267.0003 C11H8ClN2O2S- 1 267 1.04 269.9867 C10H7ClN2O3S- 1 269.9871 -1.62 285.0106 C11H10ClN2O3S- 1 285.0106 -0.13 329.0004 C12H10ClN2O5S- 1 329.0004 -0.07 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 79.0172 28674.7 13 94.0283 8015.9 3 116.0497 6620.4 3 126.0111 400007 186 140.9984 4598.7 2 141.0459 4144.3 1 142.0661 7382.1 3 144.046 4071.6 1 146.0609 5260.1 2 156.0692 15656.1 7 157.0532 16119.4 7 157.077 15066.8 7 158.0484 3322.9 1 167.0613 13362.9 6 169.0079 18681.5 8 169.0531 5694.3 2 170.0616 29198.3 13 172.0404 4792.6 2 173.0722 5430.8 2 178.0427 8558.1 3 179.0375 4613.8 2 184.0647 3798.5 1 185.0485 4760.4 2 185.0718 49455.7 23 187.9583 5016.5 2 189.9741 3992.9 1 201.0667 5064 2 203.9757 3497 1 204.9843 2139452.8 999 206.0377 178034.9 83 221.0486 5337.2 2 228.9843 14190.8 6 243.0002 8035 3 249.0338 54606.3 25 257.016 7553.9 3 267.0003 19020.7 8 269.9867 6697.5 3 285.0106 1920764.4 896 329.0004 1697546.6 792 //