ACCESSION: MSBNK-LCSB-LU063553
RECORD_TITLE: Furosemide; LC-ESI-QFT; MS2; CE: 45; 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 3741
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3739
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 10320184.27197
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: splash10-0ufr-5390000000-e064eb7c9eff23f2da84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.25
63.9624 O2S- 1 63.9624 -0.06
66.0349 C4H4N- 1 66.0349 -1.01
76.0192 C5H2N- 1 76.0193 -1.37
77.9655 NO2S- 1 77.9655 0.19
78.9733 HNO2S- 1 78.9733 -0.52
79.0189 C5H3O- 2 79.0189 -0.01
79.9811 H2NO2S- 1 79.9812 -0.82
90.0349 C6H4N- 2 90.0349 -0.56
93.9605 NO3S- 1 93.9604 0.47
94.0298 C5H4NO- 2 94.0298 -0.14
104.0379 C6H4N2- 2 104.038 -0.54
105.0458 C6H5N2- 1 105.0458 -0.09
115.0303 C7H3N2- 3 115.0302 1.29
116.0504 C8H6N- 1 116.0506 -1.34
117.0457 C7H5N2- 1 117.0458 -1.07
119.025 C6H3N2O- 2 119.0251 -0.4
120.0455 C7H6NO- 2 120.0455 -0.07
121.0407 C6H5N2O- 1 121.0407 -0.01
126.0116 C6H5ClN- 3 126.0116 -0.09
131.0612 C8H7N2- 1 131.0615 -1.79
140.0147 C6H5ClN2- 3 140.0147 0.2
140.0509 C10H6N- 1 140.0506 2.31
140.9987 C6H4ClNO- 4 140.9987 -0.06
141.0458 C9H5N2- 2 141.0458 -0.15
142.0662 C10H8N- 1 142.0662 -0.15
143.0613 C9H7N2- 1 143.0615 -1.07
144.0457 C9H6NO- 2 144.0455 1.33
146.0611 C9H8NO- 1 146.0611 -0.11
150.0115 C8H5ClN- 3 150.0116 -0.97
155.0612 C10H7N2- 1 155.0615 -1.47
155.9856 C6H3ClNO2- 4 155.9858 -1.01
156.0693 C10H8N2- 1 156.0693 -0.07
157.0532 C10H7NO- 2 157.0533 -0.7
157.0771 C10H9N2- 1 157.0771 -0.25
158.0485 C9H6N2O- 1 158.0486 -0.56
167.0615 C11H7N2- 1 167.0615 0.21
168.0456 C11H6NO- 2 168.0455 0.81
169.0077 C6H5N2O2S- 4 169.0077 0.08
170.0611 C11H8NO- 1 170.0611 0.02
172.0642 C10H8N2O- 1 172.0642 0.17
173.0721 C10H9N2O- 1 173.072 0.18
177.0224 C9H6ClN2- 4 177.0225 -0.29
178.0428 C10H9ClN- 2 178.0429 -0.37
183.0565 C11H7N2O- 1 183.0564 0.51
184.0642 C11H8N2O- 2 184.0642 0.03
185.0479 C11H7NO2- 3 185.0482 -1.57
185.072 C11H9N2O- 1 185.072 -0.04
187.9577 C6H3ClNO2S- 3 187.9579 -0.9
188.966 C6H4ClNO2S- 2 188.9657 1.46
189.9736 C6H5ClNO2S- 4 189.9735 0.35
201.0666 C11H9N2O2- 1 201.067 -1.81
203.038 C11H8ClN2- 3 203.0381 -0.55
203.9767 C6H5ClN2O2S- 4 203.9766 0.46
204.0224 C11H7ClNO- 4 204.0222 1
204.9843 C6H6ClN2O2S- 4 204.9844 -0.27
206.0377 C11H9ClNO- 3 206.0378 -0.47
221.0247 C11H8ClNO2- 4 221.0249 -1.06
221.0489 C11H10ClN2O- 1 221.0487 0.71
228.9845 C8H6ClN2O2S- 3 228.9844 0.6
239.9889 C10H7ClNO2S- 2 239.9892 -1.01
242.9995 C12H5NO3S- 4 242.9996 -0.15
249.0335 C11H9N2O3S- 1 249.0339 -1.73
257.0154 C10H10ClN2O2S- 1 257.0157 -1.03
257.9997 C10H9ClNO3S- 1 257.9997 -0.11
267.0012 C11H8ClN2O2S- 2 267 4.34
268.9918 C11H8ClNO3S- 1 268.9919 -0.31
285.0106 C11H10ClN2O3S- 1 285.0106 0.07
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
61.9706 6679.2 2
63.9624 18925.7 7
66.0349 3542 1
76.0192 5835.8 2
77.9655 1915360.1 708
78.9733 42909.8 15
79.0189 61693.5 22
79.9811 33746.9 12
90.0349 7540.3 2
93.9605 23077.9 8
94.0298 19487.1 7
104.0379 15212.7 5
105.0458 17225.6 6
115.0303 10754 3
116.0504 3424.6 1
117.0457 6025.6 2
119.025 3055.4 1
120.0455 3309.6 1
121.0407 106965.1 39
126.0116 711164.9 263
131.0612 4197.5 1
140.0147 10520.8 3
140.0509 6093.7 2
140.9987 6388.4 2
141.0458 10297.4 3
142.0662 23254.1 8
143.0613 5460.2 2
144.0457 14880.5 5
146.0611 3933.3 1
150.0115 9763.1 3
155.0612 5471.5 2
155.9856 10330.2 3
156.0693 23748.9 8
157.0532 13064.3 4
157.0771 28352.5 10
158.0485 9563.9 3
167.0615 17770.7 6
168.0456 3126.9 1
169.0077 43296.8 16
170.0611 34131.9 12
172.0642 11726.8 4
173.0721 26811.8 9
177.0224 5143.3 1
178.0428 29722.8 10
183.0565 13016.7 4
184.0642 11939.5 4
185.0479 14613.8 5
185.072 61896.1 22
187.9577 24834.7 9
188.966 5538.1 2
189.9736 3915.2 1
201.0666 12778.8 4
203.038 10463.9 3
203.9767 3968.2 1
204.0224 2973.1 1
204.9843 2699632.5 999
206.0377 315281.9 116
221.0247 10734.7 3
221.0489 5144 1
228.9845 7089.3 2
239.9889 4072.9 1
242.9995 14180.2 5
249.0335 19652.4 7
257.0154 9797.2 3
257.9997 3549 1
267.0012 12425.6 4
268.9918 4770.7 1
285.0106 129129.8 47
//
