ACCESSION: MSBNK-LCSB-LU063555
RECORD_TITLE: Furosemide; LC-ESI-QFT; MS2; CE: 75; 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 3749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3747
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10995947.71484
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-9500000000-47aefedda11d8ae48c56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.37
63.9624 O2S- 1 63.9624 -0.12
64.0192 C4H2N- 1 64.0193 -1.86
64.9702 HO2S- 1 64.9703 -0.77
65.9985 C3NO- 2 65.9985 0.05
66.0349 C4H4N- 1 66.0349 0.38
67.019 C4H3O- 2 67.0189 0.79
76.0193 C5H2N- 1 76.0193 0.03
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.13
79.0189 C5H3O- 2 79.0189 -0.49
79.9812 H2NO2S- 1 79.9812 0.13
80.9652 HO3S- 1 80.9652 -0.28
88.0193 C6H2N- 2 88.0193 0.22
90.0349 C6H4N- 2 90.0349 0.12
92.0141 C5H2NO- 2 92.0142 -1.12
93.9604 NO3S- 1 93.9604 -0.02
94.0298 C5H4NO- 2 94.0298 -0.06
96.0455 C5H6NO- 2 96.0455 -0.21
104.038 C6H4N2- 2 104.038 0.12
105.022 C6H3NO- 3 105.022 -0.39
105.0458 C6H5N2- 1 105.0458 -0.38
114.0349 C8H4N- 2 114.0349 -0.17
115.0301 C7H3N2- 2 115.0302 -0.44
116.0505 C8H6N- 1 116.0506 -0.29
117.0459 C7H5N2- 1 117.0458 0.43
119.0251 C6H3N2O- 2 119.0251 0.3
120.0454 C7H6NO- 2 120.0455 -0.71
121.0407 C6H5N2O- 1 121.0407 -0.2
125.0037 C6H4ClN- 4 125.0038 -0.67
126.0116 C6H5ClN- 3 126.0116 -0.09
129.0459 C8H5N2- 2 129.0458 0.97
131.0376 C8H5NO- 2 131.0377 -0.35
131.0615 C8H7N2- 1 131.0615 -0.04
140.0505 C10H6N- 1 140.0506 -0.3
140.9988 C6H4ClNO- 4 140.9987 0.59
141.0458 C9H5N2- 2 141.0458 0.18
142.0662 C10H8N- 1 142.0662 -0.15
143.0615 C9H7N2- 1 143.0615 0.11
144.0454 C9H6NO- 2 144.0455 -0.47
145.0406 C8H5N2O- 3 145.0407 -1.06
146.061 C9H8NO- 1 146.0611 -0.63
150.0115 C8H5ClN- 3 150.0116 -0.77
155.0614 C10H7N2- 1 155.0615 -0.29
156.0692 C10H8N2- 1 156.0693 -0.85
157.0533 C10H7NO- 2 157.0533 0.08
157.0768 C10H9N2- 1 157.0771 -2.09
158.0486 C9H6N2O- 1 158.0486 0.31
168.0455 C11H6NO- 2 168.0455 -0.19
169.0081 C6H5N2O2S- 4 169.0077 1.98
170.0609 C11H8NO- 2 170.0611 -1.59
172.0407 C7H9ClN2O- 2 172.0409 -1.21
172.0639 C10H8N2O- 2 172.0642 -1.87
183.0562 C11H7N2O- 2 183.0564 -0.91
184.0643 C11H8N2O- 1 184.0642 0.69
185.0478 C11H7NO2- 3 185.0482 -2.15
187.9578 C6H3ClNO2S- 3 187.9579 -0.01
188.9662 C6H4ClNO2S- 2 188.9657 2.76
204.9843 C6H6ClN2O2S- 4 204.9844 -0.57
206.0377 C11H9ClNO- 3 206.0378 -0.62
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
61.9706 54011.2 32
63.9624 58224.1 35
64.0192 4215.3 2
64.9702 2224.1 1
65.9985 3360.9 2
66.0349 13886.3 8
67.019 5976.3 3
76.0193 36763.1 22
77.9655 1640545.2 999
78.9733 93057.1 56
79.0189 22750.8 13
79.9812 48614.6 29
80.9652 5966.5 3
88.0193 3955.8 2
90.0349 75726.5 46
92.0141 3522.2 2
93.9604 56817.2 34
94.0298 206115.2 125
96.0455 2410.3 1
104.038 113030.4 68
105.022 2971.7 1
105.0458 26384 16
114.0349 3100.9 1
115.0301 38663.8 23
116.0505 18314.2 11
117.0459 12441.9 7
119.0251 6039.4 3
120.0454 9885.8 6
121.0407 334348.8 203
125.0037 5909.4 3
126.0116 520850.6 317
129.0459 2653 1
131.0376 5116.9 3
131.0615 4224.9 2
140.0505 35192.8 21
140.9988 10062.7 6
141.0458 22623 13
142.0662 10791 6
143.0615 2928 1
144.0454 8301.8 5
145.0406 2585.1 1
146.061 6573.1 4
150.0115 2855.7 1
155.0614 24103.1 14
156.0692 12506.1 7
157.0533 21970 13
157.0768 3583.6 2
158.0486 3312.1 2
168.0455 4568.7 2
169.0081 11440.6 6
170.0609 7643.3 4
172.0407 5474.2 3
172.0639 9325.5 5
183.0562 7985 4
184.0643 4358 2
185.0478 3479.6 2
187.9578 4165.4 2
188.9662 2551 1
204.9843 34819.7 21
206.0377 3074.4 1
//
