ACCESSION: MSBNK-LCSB-LU063556
RECORD_TITLE: Furosemide; LC-ESI-QFT; MS2; CE: 90; 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 3731
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8415615.09082
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: splash10-004i-9200000000-1a032a0df836438c2637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.06
63.9625 O2S- 1 63.9624 0.17
64.0193 C4H2N- 1 64.0193 0.88
64.9703 HO2S- 1 64.9703 0.05
65.9986 C3NO- 2 65.9985 1.32
66.0349 C4H4N- 1 66.0349 0.26
67.0191 C4H3O- 2 67.0189 1.7
76.0193 C5H2N- 1 76.0193 0.34
77.9656 NO2S- 1 77.9655 0.39
78.9734 HNO2S- 1 78.9733 0.16
79.0191 C5H3O- 2 79.0189 1.54
79.9812 H2NO2S- 1 79.9812 0.32
80.9652 HO3S- 1 80.9652 0.28
88.0193 C6H2N- 2 88.0193 0.39
90.035 C6H4N- 2 90.0349 0.46
92.014 C5H2NO- 2 92.0142 -2.03
93.9605 NO3S- 1 93.9604 0.22
94.0299 C5H4NO- 2 94.0298 0.35
96.0457 C5H6NO- 2 96.0455 1.77
104.038 C6H4N2- 2 104.038 0.41
105.022 C6H3NO- 3 105.022 0.11
105.0457 C6H5N2- 1 105.0458 -0.96
114.0348 C8H4N- 2 114.0349 -1.31
115.0302 C7H3N2- 2 115.0302 0.16
116.0505 C8H6N- 1 116.0506 -0.82
117.046 C7H5N2- 2 117.0458 1.73
119.0253 C6H3N2O- 3 119.0251 1.46
120.0453 C7H6NO- 2 120.0455 -1.15
121.0408 C6H5N2O- 2 121.0407 0.24
126.0116 C6H5ClN- 3 126.0116 0.15
129.0457 C8H5N2- 1 129.0458 -1.16
131.0375 C8H5NO- 2 131.0377 -1.16
140.0506 C10H6N- 1 140.0506 0.13
140.9986 C6H4ClNO- 4 140.9987 -0.6
141.046 C9H5N2- 2 141.0458 1.47
142.0659 C10H8N- 1 142.0662 -2.62
144.0455 C9H6NO- 2 144.0455 0.38
145.0404 C8H5N2O- 2 145.0407 -2.42
155.0615 C10H7N2- 1 155.0615 0.3
156.0695 C10H8N2- 1 156.0693 1.3
157.0532 C10H7NO- 2 157.0533 -0.6
168.0455 C11H6NO- 2 168.0455 0.35
183.0563 C11H7N2O- 2 183.0564 -0.66
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
61.9706 86168.6 73
63.9625 88605.5 75
64.0193 8540.3 7
64.9703 2659.4 2
65.9986 2217.2 1
66.0349 28482 24
67.0191 6290.8 5
76.0193 34717.6 29
77.9656 1173580.1 999
78.9734 68437.6 58
79.0191 9165.1 7
79.9812 35357.2 30
80.9652 5633.9 4
88.0193 3314.5 2
90.035 83746.6 71
92.014 3393.3 2
93.9605 36502.4 31
94.0299 287678.8 244
96.0457 2598.4 2
104.038 106706.1 90
105.022 5773.9 4
105.0457 10150.7 8
114.0348 4687.5 3
115.0302 36288.6 30
116.0505 16258.8 13
117.046 11406.7 9
119.0253 4788.1 4
120.0453 9399.9 8
121.0408 165951.8 141
126.0116 137113.1 116
129.0457 3500 2
131.0375 5759.9 4
140.0506 44676.1 38
140.9986 3442.3 2
141.046 12752.4 10
142.0659 4366.8 3
144.0455 4562.2 3
145.0404 2920 2
155.0615 17194.6 14
156.0695 3050.5 2
157.0532 8808.2 7
168.0455 4691.4 3
183.0563 3646.4 3
//
