ACCESSION: MSBNK-LCSB-LU063552
RECORD_TITLE: Furosemide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 635
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3729
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3727
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 330.0077
CH$SMILES: NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)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$LINK: KEGG D00331
CH$LINK: PUBCHEM CID:3440
CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3322

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.699 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.0005
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0004
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9854347.972168
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 2.99.2

PK$SPLASH: splash10-0udr-0090000000-edeab5457ca21b35cde6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.07
  77.9656 NO2S- 1 77.9655 0.39
  78.9734 HNO2S- 1 78.9733 0.74
  79.0189 C5H3O- 2 79.0189 -0.68
  79.9809 H2NO2S- 1 79.9812 -3.11
  121.0408 C6H5N2O- 2 121.0407 0.37
  126.0116 C6H5ClN- 3 126.0116 -0.27
  140.0146 C6H5ClN2- 3 140.0147 -0.45
  142.0664 C10H8N- 1 142.0662 1.03
  156.0695 C10H8N2- 1 156.0693 1.1
  157.0769 C10H9N2- 1 157.0771 -1.31
  167.0615 C11H7N2- 1 167.0615 -0.07
  170.0613 C11H8NO- 1 170.0611 0.74
  173.072 C10H9N2O- 1 173.072 -0.08
  177.0223 C9H6ClN2- 4 177.0225 -0.89
  178.0424 C10H9ClN- 2 178.0429 -3.02
  183.0567 C11H7N2O- 1 183.0564 1.68
  184.0639 C11H8N2O- 2 184.0642 -1.46
  185.0721 C11H9N2O- 1 185.072 0.21
  189.9738 C6H5ClNO2S- 3 189.9735 1.55
  201.067 C11H9N2O2- 1 201.067 0.01
  203.9766 C6H5ClN2O2S- 4 203.9766 0.16
  204.9844 C6H6ClN2O2S- 4 204.9844 -0.2
  206.0377 C11H9ClNO- 3 206.0378 -0.47
  221.0491 C11H10ClN2O- 1 221.0487 1.82
  223.0186 C9H7N2O3S- 2 223.0183 1.39
  228.9846 C8H6ClN2O2S- 3 228.9844 0.73
  249.0339 C11H9N2O3S- 1 249.0339 -0.26
  257.0157 C10H10ClN2O2S- 1 257.0157 0.15
  258 C10H9ClNO3S- 1 257.9997 0.95
  267.0003 C11H8ClN2O2S- 2 267 1.02
  268.9917 C11H8ClNO3S- 1 268.9919 -0.87
  269.9878 C10H7ClN2O3S- 1 269.9871 2.37
  285.0106 C11H10ClN2O3S- 1 285.0106 0.07
  329.0007 C12H10ClN2O5S- 1 329.0004 0.65
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  63.9625 6717.1 1
  77.9656 352738.7 92
  78.9734 6449.7 1
  79.0189 11725.5 3
  79.9809 13880.3 3
  121.0408 5727.7 1
  126.0116 59116.6 15
  140.0146 6146.8 1
  142.0664 6836.3 1
  156.0695 6143.8 1
  157.0769 15849.9 4
  167.0615 8667.8 2
  170.0613 14262.1 3
  173.072 7103.2 1
  177.0223 4816.3 1
  178.0424 12260.7 3
  183.0567 4165 1
  184.0639 4787.3 1
  185.0721 93740.6 24
  189.9738 11278.2 2
  201.067 15829 4
  203.9766 9306.1 2
  204.9844 3805122 999
  206.0377 272679.9 71
  221.0491 23669.6 6
  223.0186 11202 2
  228.9846 10897.8 2
  249.0339 130538.6 34
  257.0157 24524.3 6
  258 8458.9 2
  267.0003 39376.7 10
  268.9917 5485.4 1
  269.9878 16613.2 4
  285.0106 2544696 668
  329.0007 50575.2 13
//