ACCESSION: MSBNK-HBM4EU-HB000109
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (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$CHROMATOGRAPHY: RETENTION_TIME 0.757 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0551
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: splash10-001i-0490000000-a9637b9ac2da773cde22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.035 C2H4N3O+ 1 86.0349 1.03
143.0121 C4H4ClN4+ 1 143.0119 1.28
145.0277 C4H6ClN4+ 1 145.0276 1.27
161.0232 C4H6ClN4O+ 1 161.0225 4.87
170.0231 C5H5ClN5+ 1 170.0228 1.7
171.007 C5H4ClN4O+ 1 171.0068 1.19
188.0336 C5H7ClN5O+ 1 188.0334 1.18
189.0176 C5H6ClN4O2+ 1 189.0174 1.12
213.0289 C6H6ClN6O+ 1 213.0286 1.44
230.0554 C6H9ClN7O+ 1 230.0552 0.98
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
86.035 159818.4 22
143.0121 22628.2 3
145.0277 55093.1 7
161.0232 8450.4 1
170.0231 25310.6 3
171.007 3089930.8 440
188.0336 416339.7 59
189.0176 97326.3 13
213.0289 595162.3 84
230.0554 7013547 999
//
