ACCESSION: MSBNK-LCSB-LU108504
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: 60; 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 4900
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4899
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 16749937.6875
MS$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$SPLASH: splash10-03di-4900000000-99eb18dd95e7bcc885b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.42
60.0556 CH6N3+ 1 60.0556 -1.05
61.0396 CH5N2O+ 1 61.0396 -0.28
61.9791 CHClN+ 1 61.9792 -2.02
63.9948 CH3ClN+ 2 63.9949 -1.1
69.0082 C2HN2O+ 1 69.0083 -1.3
86.0348 C2H4N3O+ 2 86.0349 -0.96
88.99 C2H2ClN2+ 1 88.9901 -1.19
91.0057 C2H4ClN2+ 2 91.0058 -0.87
100.99 C3H2ClN2+ 1 100.9901 -0.75
107.0007 C2H4ClN2O+ 2 107.0007 0.74
107.035 C4H3N4+ 2 107.0352 -1.92
108.0429 C4H4N4+ 2 108.043 -0.94
116.0009 C3H3ClN3+ 3 116.001 -0.85
125.0457 C4H5N4O+ 3 125.0458 -0.64
143.0118 C4H4ClN4+ 2 143.0119 -0.6
145.0274 C4H6ClN4+ 3 145.0276 -1.19
161.0223 C4H6ClN4O+ 3 161.0225 -1.03
170.0227 C5H5ClN5+ 2 170.0228 -0.69
171.0066 C5H4ClN4O+ 2 171.0068 -0.99
189.0172 C3H4ClN7O+ 1 189.016 6.25
196.0015 C6H3ClN5O+ 1 196.0021 -2.96
203.0328 C4H6ClN7O+ 1 203.0317 5.62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0291 7184.3 1
60.0556 4623370 999
61.0396 11721.8 2
61.9791 23012.6 4
63.9948 97760.7 21
69.0082 8628.1 1
86.0348 80788.4 17
88.99 66019.4 14
91.0057 32986.9 7
100.99 85458.8 18
107.0007 5387.1 1
107.035 14547.4 3
108.0429 222808.8 48
116.0009 2342134 506
125.0457 40960.4 8
143.0118 231565.9 50
145.0274 8168.6 1
161.0223 3162678.8 683
170.0227 7268.8 1
171.0066 801875.1 173
189.0172 3284894.2 709
196.0015 14032.3 3
203.0328 35884 7
//
