MassBank Record: HB000136

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Amiloride; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+

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

ACCESSION: HB000136
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-02t9-4900000000-dc125c93ae191dbdcc5d
PK$ANNOTATION: 56.0368 C2H4N2+ 1 56.0369 -1.8
  60.0554 CH6N3+ 1 60.0556 -3.57
  61.979 CHClN+ 1 61.9792 -3.07
  63.9947 CH3ClN+ 2 63.9949 -2.76
  66.0211 C3H2N2+ 1 66.0212 -2.25
  69.0081 C2HN2O+ 1 69.0083 -4.02
  73.9792 C2HClN+ 1 73.9792 -0.41
  80.0243 C3H2N3+ 1 80.0243 -0.52
  86.035 C2H4N3O+ 1 86.0349 1.06
  88.9901 C2H2ClN2+ 1 88.9901 0.48
  91.0057 C2H4ClN2+ 2 91.0058 -0.68
  100.9902 C3H2ClN2+ 1 100.9901 0.51
  107.0353 C4H3N4+ 1 107.0352 0.51
  108.0431 C4H4N4+ 1 108.043 0.39
  116.0011 C3H3ClN3+ 2 116.001 0.43
  143.012 C4H4ClN4+ 1 143.0119 0.47
  161.0225 C4H6ClN4O+ 1 161.0225 0.5
  171.0069 C5H4ClN4O+ 1 171.0068 0.68
  189.0176 C5H6ClN4O2+ 1 189.0174 1.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0368 3431.89990234375 1.0
  60.0554 593164.0 317.0
  61.979 110820.0 59.0
  63.9947 356628.0 190.0
  66.0211 22086.400390625 11.0
  69.0081 3305.5 1.0
  73.9792 61907.8984375 33.0
  80.0243 14822.7001953125 7.0
  86.035 6802.2998046875 3.0
  88.9901 310644.0 166.0
  91.0057 10113.5 5.0
  100.9902 298441.0 159.0
  107.0353 13805.7998046875 7.0
  108.0431 308945.0 165.0
  116.0011 1866270.0 999.0
  143.012 88714.5 47.0
  161.0225 178802.0 95.0
  171.0069 37717.8984375 20.0
  189.0176 8020.7998046875 4.0
//