ACCESSION: MSBNK-HBM4EU-HB000136
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-02t9-4900000000-dc125c93ae191dbdcc5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0368 C2H4N2+ 1 56.0369 -1.8
60.0554 CH6N3+ 1 60.0556 -3.57
61.979 CHClN+ 1 61.9792 -3.07
63.9947 CH3ClN+ 2 63.9949 -2.76
66.0211 C3H2N2+ 1 66.0212 -2.25
69.0081 C2HN2O+ 1 69.0083 -4.02
73.9792 C2HClN+ 1 73.9792 -0.41
80.0243 C3H2N3+ 1 80.0243 -0.52
86.035 C2H4N3O+ 1 86.0349 1.06
88.9901 C2H2ClN2+ 1 88.9901 0.48
91.0057 C2H4ClN2+ 2 91.0058 -0.68
100.9902 C3H2ClN2+ 1 100.9901 0.51
107.0353 C4H3N4+ 1 107.0352 0.51
108.0431 C4H4N4+ 1 108.043 0.39
116.0011 C3H3ClN3+ 2 116.001 0.43
143.012 C4H4ClN4+ 1 143.0119 0.47
161.0225 C4H6ClN4O+ 1 161.0225 0.5
171.0069 C5H4ClN4O+ 1 171.0068 0.68
189.0176 C5H6ClN4O2+ 1 189.0174 1.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0368 3431.9 1
60.0554 593163.9 317
61.979 110819.5 59
63.9947 356628 190
66.0211 22086.4 11
69.0081 3305.5 1
73.9792 61907.9 33
80.0243 14822.7 7
86.035 6802.3 3
88.9901 310643.5 166
91.0057 10113.5 5
100.9902 298441.3 159
107.0353 13805.8 7
108.0431 308944.7 165
116.0011 1866269.8 999
143.012 88714.5 47
161.0225 178801.5 95
171.0069 37717.9 20
189.0176 8020.8 4
//
