ACCESSION: MSBNK-HBM4EU-HB000113
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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$CHROMATOGRAPHY: RETENTION_TIME 0.837 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.055
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: splash10-0229-2900000000-132dfddea813b3a49ac3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0554 CH6N3+ 1 60.0556 -4.01
61.0394 CH5N2O+ 1 61.0396 -4.03
86.0349 C2H4N3O+ 1 86.0349 -0.29
108.043 C4H4N4+ 1 108.043 -0.7
116.001 C3H3ClN3+ 2 116.001 0.02
143.0119 C4H4ClN4+ 1 143.0119 0.15
145.0278 C4H6ClN4+ 1 145.0276 1.62
161.0225 C4H6ClN4O+ 1 161.0225 -0.05
170.0224 C5H5ClN5+ 1 170.0228 -2.52
171.0068 C5H4ClN4O+ 1 171.0068 0.04
188.0334 C5H7ClN5O+ 1 188.0334 0.38
189.0174 C5H6ClN4O2+ 1 189.0174 0.1
196.0018 C6H3ClN5O+ 1 196.0021 -1.34
203.0331 C6H8ClN4O2+ 1 203.033 0.25
213.0284 C6H6ClN6O+ 1 213.0286 -1.15
230.0551 C6H9ClN7O+ 1 230.0552 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
60.0554 580110.8 412
61.0394 2484.5 1
86.0349 21638.2 15
108.043 3395.5 2
116.001 60905.6 43
143.0119 36621.2 26
145.0278 1842.1 1
161.0225 150808.2 107
170.0224 3242.7 2
171.0068 1404838 999
188.0334 4864.9 3
189.0174 251737 179
196.0018 3202.6 2
203.0331 5474.6 3
213.0284 3965.8 2
230.0551 94077.3 66
//
