MassBank Record: HB000125

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Amiloride; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

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

ACCESSION: HB000125
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 0.936 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: 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$SPLASH: splash10-02t9-3900000000-715df999a3b729c0ade8
PK$ANNOTATION: 60.0553 CH6N3+ 1 60.0556 -4.57
  61.9789 CHClN+ 1 61.9792 -4.15
  63.9946 C4O+ 2 63.9944 3.69
  86.0348 C2H4N3O+ 1 86.0349 -1.02
  88.9901 C2H2ClN2+ 1 88.9901 0.3
  91.0061 C2H4ClN2+ 1 91.0058 4.32
  100.9901 C3H2ClN2+ 1 100.9901 -0.32
  107.035 C4H3N4+ 1 107.0352 -2.27
  108.043 C4H4N4+ 1 108.043 -0.18
  116.001 C3H3ClN3+ 2 116.001 0.21
  143.0118 C4H4ClN4+ 1 143.0119 -0.38
  161.0224 C4H6ClN4O+ 1 161.0225 -0.47
  171.0069 C5H4ClN4O+ 1 171.0068 0.51
  189.0172 C5H6ClN4O2+ 1 189.0174 -0.96
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.0553 68360.203125 367.0
  61.9789 3920.0 21.0
  63.9946 17726.599609375 95.0
  86.0348 1306.800048828125 7.0
  88.9901 16240.7001953125 87.0
  91.0061 1400.300048828125 7.0
  100.9901 13830.400390625 74.0
  107.035 1210.199951171875 6.0
  108.043 25283.69921875 135.0
  116.001 185981.0 999.0
  143.0118 17784.69921875 95.0
  161.0224 48197.5 258.0
  171.0069 20639.69921875 110.0
  189.0172 5175.7001953125 27.0
//