MassBank Record: HB000130

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Amiloride; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000130
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 95%; 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: CHEMSPIDER 15403
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: KEGG D07447
CH$LINK: PUBCHEM CID:16231

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-02t9-3900000000-0db1596828ad02432183
PK$ANNOTATION: 55.0289 C2H3N2+ 1 55.0291 -3.92
  60.0555 CH6N3+ 1 60.0556 -2.71
  61.9791 CHClN+ 1 61.9792 -2.18
  63.9947 CH3ClN+ 1 63.9949 -1.97
  73.9791 C2HClN+ 1 73.9792 -0.93
  80.0244 C3H2N3+ 1 80.0243 0.37
  86.0349 C2H4N3O+ 1 86.0349 0.63
  88.9902 C2H2ClN2+ 1 88.9901 0.68
  91.0058 C2H4ClN2+ 1 91.0058 0.03
  100.9902 C3H2ClN2+ 1 100.9901 0.7
  107.0353 C4H3N4+ 1 107.0352 0.72
  108.0431 C4H4N4+ 1 108.043 0.51
  116.0011 C3H3ClN3+ 2 116.001 0.51
  143.012 C4H4ClN4+ 1 143.0119 0.5
  161.0226 C4H6ClN4O+ 1 161.0225 0.7
  171.0069 C5H4ClN4O+ 1 171.0068 0.62
  189.0175 C5H6ClN4O2+ 1 189.0174 0.47
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0289 22799.599609375 10.0
  60.0555 725180.0 326.0
  61.9791 63838.5 28.0
  63.9947 282260.0 127.0
  73.9791 25328.19921875 11.0
  80.0244 13157.099609375 5.0
  86.0349 6864.2001953125 3.0
  88.9902 256285.0 115.0
  91.0058 16302.7998046875 7.0
  100.9902 222155.0 100.0
  107.0353 11441.400390625 5.0
  108.0431 292715.0 131.0
  116.0011 2218120.0 999.0
  143.012 166047.0 74.0
  161.0226 439960.0 198.0
  171.0069 143938.0 64.0
  189.0175 30617.80078125 13.0
//