ACCESSION: MSBNK-HBM4EU-HB000126
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
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: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 75% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.777 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0552
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-03xr-2900000000-3ca65da3570aa6f43c4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.029 C2H3N2+ 1 55.0291 -1.84
60.0555 CH6N3+ 1 60.0556 -2.65
61.9791 CHClN+ 1 61.9792 -1.93
63.9947 CH3ClN+ 1 63.9949 -1.79
73.9791 C2HClN+ 1 73.9792 -1.97
86.035 C2H4N3O+ 1 86.0349 0.99
88.9902 C2H2ClN2+ 1 88.9901 0.77
91.0059 C2H4ClN2+ 1 91.0058 1.12
100.9902 C3H2ClN2+ 1 100.9901 0.93
107.0354 C4H3N4+ 1 107.0352 1.93
108.0431 C4H4N4+ 1 108.043 0.65
116.0011 C3H3ClN3+ 2 116.001 0.57
125.0459 C4H5N4O+ 2 125.0458 0.93
143.012 C4H4ClN4+ 1 143.0119 0.82
161.0226 C4H6ClN4O+ 1 161.0225 0.7
171.007 C5H4ClN4O+ 1 171.0068 0.79
189.0175 C5H6ClN4O2+ 1 189.0174 0.71
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.029 5249.3 2
60.0555 1130481 633
61.9791 11566.3 6
63.9947 134173.1 75
73.9791 5304.6 2
86.035 24543.9 13
88.9902 87491.7 49
91.0059 11550.4 6
100.9902 85538.4 47
107.0354 8005.8 4
108.0431 194524.3 109
116.0011 1781698 999
125.0459 10981.2 6
143.012 367310.6 205
161.0226 1338681 750
171.007 1218462.8 683
189.0175 240426.5 134
//
