ACCESSION: MSBNK-HBM4EU-HB000128
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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: splash10-02t9-2900000000-c9e64461e258719d2815
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0288 C2H3N2+ 1 55.0291 -4.34
60.0554 CH6N3+ 1 60.0556 -3.22
61.979 CHClN+ 1 61.9792 -2.61
63.9947 CH3ClN+ 1 63.9949 -2.5
73.9791 C2HClN+ 1 73.9792 -1.55
80.0243 C3H2N3+ 1 80.0243 -0.2
86.0349 C2H4N3O+ 1 86.0349 0.46
88.9901 C2H2ClN2+ 1 88.9901 0.17
91.0058 C2H4ClN2+ 1 91.0058 0.03
100.9901 C3H2ClN2+ 1 100.9901 -0.05
107.0354 C4H3N4+ 1 107.0352 1.86
108.043 C4H4N4+ 1 108.043 0.02
116.001 C3H3ClN3+ 2 116.001 -0.02
125.0456 C4H5N4O+ 1 125.0458 -1.57
143.0119 C4H4ClN4+ 1 143.0119 0.07
161.0225 C4H6ClN4O+ 1 161.0225 0.13
171.0069 C5H4ClN4O+ 1 171.0068 0.26
189.0174 C5H6ClN4O2+ 1 189.0174 0.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0288 18273.1 7
60.0554 956189.8 403
61.979 31727.5 13
63.9947 221855.2 93
73.9791 10117.6 4
80.0243 12743.3 5
86.0349 12731.8 5
88.9901 185082.1 78
91.0058 21092.6 8
100.9901 153875.2 65
107.0354 11607.4 4
108.043 288101.4 121
116.001 2364837.5 999
125.0456 8629.2 3
143.0119 295122.5 124
161.0225 890220.2 376
171.0069 496379 209
189.0174 97216.7 41
//
