MassBank Record: HB000141

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Amiloride; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+

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

ACCESSION: HB000141
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 0.799 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$SPLASH: splash10-03xr-9700000000-d633c1310d9fa6d683e4
PK$ANNOTATION: 53.0133 C2HN2+ 1 53.0134 -2.52
  56.0367 C2H4N2+ 1 56.0369 -4.38
  60.0554 CH6N3+ 1 60.0556 -3.49
  61.979 CHClN+ 1 61.9792 -2.85
  63.9947 CH3ClN+ 1 63.9949 -2.53
  66.0211 C3H2N2+ 1 66.0212 -1.96
  69.0082 C2HN2O+ 1 69.0083 -2.28
  73.9792 C2HClN+ 1 73.9792 -0.6
  80.0244 C3H2N3+ 1 80.0243 1.46
  81.0321 C3H3N3+ 1 81.0321 -0.69
  88.9901 C2H2ClN2+ 1 88.9901 0.48
  100.9902 C3H2ClN2+ 1 100.9901 0.55
  108.0431 C4H4N4+ 1 108.043 0.32
  116.001 C3H3ClN3+ 2 116.001 0.41
  143.012 C4H4ClN4+ 1 143.0119 0.38
  161.0226 C4H6ClN4O+ 1 161.0225 0.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0133 6355.89990234375 7.0
  56.0367 13250.599609375 16.0
  60.0554 384250.0 477.0
  61.979 181481.0 225.0
  63.9947 384273.0 477.0
  66.0211 139785.0 173.0
  69.0082 3692.699951171875 4.0
  73.9792 243690.0 302.0
  80.0244 13578.7998046875 16.0
  81.0321 8407.7998046875 10.0
  88.9901 404144.0 502.0
  100.9902 372199.0 462.0
  108.0431 215046.0 267.0
  116.001 804126.0 999.0
  143.012 9334.2001953125 11.0
  161.0226 12173.7001953125 15.0
//