ACCESSION: MSBNK-HBM4EU-HB000133
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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$CHROMATOGRAPHY: RETENTION_TIME 0.936 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 150.1277
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: splash10-02t9-5900000000-b062af7aad5e249c29f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0288 C2H3N2+ 1 55.0291 -4.31
60.0554 CH6N3+ 1 60.0556 -3.57
61.979 CHClN+ 1 61.9792 -3.35
63.9947 CH3ClN+ 2 63.9949 -2.78
66.0211 C3H2N2+ 1 66.0212 -2.38
73.9791 C2HClN+ 1 73.9792 -0.98
80.0244 C3H2N3+ 1 80.0243 1.17
88.9901 C2H2ClN2+ 1 88.9901 0
100.9901 C3H2ClN2+ 1 100.9901 0
108.043 C4H4N4+ 1 108.043 -0.38
116.001 C3H3ClN3+ 2 116.001 -0.03
143.0119 C4H4ClN4+ 1 143.0119 0.17
161.0224 C4H6ClN4O+ 1 161.0225 -0.12
171.0062 C5H4ClN4O+ 2 171.0068 -3.77
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0288 3229.2 16
60.0554 68533.2 360
61.979 13316.8 69
63.9947 39840.8 209
66.0211 3358.7 17
73.9791 9334.8 49
80.0244 2111.8 11
88.9901 40708.9 213
100.9901 37921.2 199
108.043 31170.4 163
116.001 190060.3 999
143.0119 6931.4 36
161.0224 12012.9 63
171.0062 2057.3 10
//
