ACCESSION: MSBNK-LCSB-LU108506
RECORD_TITLE: Amiloride; 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 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 4866
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4864
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 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$CHROMATOGRAPHY: RETENTION_TIME 9.322 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15547477.25
MS$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$SPLASH: splash10-02t9-6900000000-2247a22c86b98827d1f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0134 C2HN2+ 1 53.0134 -0.73
55.0291 C2H3N2+ 1 55.0291 -0.2
56.037 C2H4N2+ 1 56.0369 1.45
60.0556 CH6N3+ 1 60.0556 -0.67
61.9791 CHClN+ 1 61.9792 -0.91
62.9632 CClO+ 1 62.9632 -0.77
63.9948 CH3ClN+ 2 63.9949 -0.74
66.0212 C3H2N2+ 1 66.0212 -0.74
69.0083 C2HN2O+ 1 69.0083 -0.86
73.0395 C2H5N2O+ 1 73.0396 -1.4
73.9791 C2HClN+ 1 73.9792 -1.67
80.0243 C3H2N3+ 1 80.0243 -0.66
82.04 C3H4N3+ 1 82.04 0.39
86.0349 C2H4N3O+ 1 86.0349 -0.42
88.99 C2H2ClN2+ 1 88.9901 -0.77
91.0057 C2H4ClN2+ 2 91.0058 -0.62
100.9901 C3H2ClN2+ 1 100.9901 -0.23
107.0006 C2H4ClN2O+ 2 107.0007 -0.69
107.0352 C4H3N4+ 2 107.0352 -0.49
108.043 C4H4N4+ 2 108.043 -0.59
116.0009 C3H3ClN3+ 3 116.001 -0.65
125.0457 C4H5N4O+ 3 125.0458 -1.07
140.9962 C4H2ClN4+ 2 140.9963 -0.43
143.0119 C4H4ClN4+ 2 143.0119 -0.18
161.0224 C4H6ClN4O+ 3 161.0225 -0.65
171.0067 C5H4ClN4O+ 2 171.0068 -0.81
189.0172 C3H4ClN7O+ 1 189.016 6.41
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0134 7291.7 1
55.0291 95863.2 20
56.037 16807.8 3
60.0556 2741835 589
61.9791 373999.8 80
62.9632 27449.2 5
63.9948 1081091.4 232
66.0212 54667.7 11
69.0083 17548.1 3
73.0395 9562.4 2
73.9791 55580.1 11
80.0243 29091.2 6
82.04 8230.7 1
86.0349 26631.5 5
88.99 710354.8 152
91.0057 42692.4 9
100.9901 484088.2 104
107.0006 10077.2 2
107.0352 35364 7
108.043 717665.1 154
116.0009 4643991.5 999
125.0457 9843.4 2
140.9962 7944.1 1
143.0119 146056.3 31
161.0224 658455.1 141
171.0067 27933.7 6
189.0172 120610.7 25
//
