ACCESSION: MSBNK-LCSB-LU108503
RECORD_TITLE: Amiloride; 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 1085
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4909
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4907
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Amiloride
CH$NAME: 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN7O
CH$EXACT_MASS: 229.0479
CH$SMILES: NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
CH$LINK: CAS
2016-88-8
CH$LINK: CHEBI
2639
CH$LINK: KEGG
D07447
CH$LINK: PUBCHEM
CID:16231
CH$LINK: INCHIKEY
XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15403
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.322 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15791129.03125
MS$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$SPLASH: splash10-03dr-5900000000-a9287ec1b5a81d777685
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0556 CH6N3+ 1 60.0556 -0.48
61.0397 CH5N2O+ 1 61.0396 0.72
63.9949 CH3ClN+ 2 63.9949 0.33
69.0083 C2HN2O+ 1 69.0083 0.02
86.0349 C2H4N3O+ 1 86.0349 -0.42
88.99 C2H2ClN2+ 1 88.9901 -1.19
100.9897 C3H2ClN2+ 1 100.9901 -4.08
108.0432 C4H4N4+ 2 108.043 1.18
116.001 C3H3ClN3+ 3 116.001 -0.19
125.046 C4H5N4O+ 3 125.0458 1.37
143.0119 C4H4ClN4+ 2 143.0119 -0.18
145.0275 C4H6ClN4+ 3 145.0276 -0.03
161.0224 C4H6ClN4O+ 3 161.0225 -0.18
170.0232 C5H5ClN5+ 2 170.0228 2.36
171.0068 C5H4ClN4O+ 2 171.0068 -0.36
188.0334 C5H7ClN5O+ 2 188.0334 -0.02
189.0173 C3H4ClN7O+ 1 189.016 6.89
196.0019 C6H3ClN5O+ 1 196.0021 -0.93
203.0329 C4H6ClN7O+ 1 203.0317 6.22
213.0285 C6H6ClN6O+ 1 213.0286 -0.72
230.0551 C6H9ClN7O+ 1 230.0552 -0.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
60.0556 5261207 860
61.0397 33892 5
63.9949 9940.9 1
69.0083 7519 1
86.0349 163966.6 26
88.99 7983.2 1
100.9897 16073.5 2
108.0432 23886.3 3
116.001 310713.7 50
125.046 18188.2 2
143.0119 45955.4 7
145.0275 18638.2 3
161.0224 1317671.5 215
170.0232 16804.7 2
171.0068 1834108.6 299
188.0334 33599.9 5
189.0173 6109915.5 999
196.0019 21097.8 3
203.0329 67001.9 10
213.0285 38912.5 6
230.0551 327524.3 53
//
