MassBank Record: HB002805

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Amiloride; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+

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

ACCESSION: HB002805
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: INTERNAL_ID 9

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: NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
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 2609-46-3
CH$LINK: CHEBI 2639
CH$LINK: CHEMSPIDER 15403
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: KEGG D07447
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.443 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$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 2.11.3.1

PK$SPLASH: splash10-03xr-8900000000-9c89c5188726ca8ef4ea
PK$ANNOTATION: 55.0293 C2H3N2+ 1 55.0291 4.2
  56.0374 C2H4N2+ 1 56.0369 8.53
  60.0559 CH6N3+ 1 60.0556 5.01
  61.9795 CHClN+ 1 61.9792 4.91
  62.9636 CClO+ 1 62.9632 5.59
  63.995 CH3ClN+ 2 63.9949 2.88
  66.0214 C3H2N2+ 1 66.0212 1.55
  69.0085 C2HN2O+ 1 69.0083 2.97
  73.9794 C2HClN+ 1 73.9792 3.29
  88.99 C2H2ClN2+ 1 88.9901 -1.68
  91.0057 C2H4ClN2+ 2 91.0058 -0.44
  100.99 C3H2ClN2+ 1 100.9901 -1.27
  107.0356 C4H3N4+ 3 107.0352 3.97
  108.0427 C4H4N4+ 1 108.043 -2.91
  116.0008 C3H3ClN3+ 3 116.001 -1.55
  143.0125 C4H4ClN4+ 2 143.0119 4.12
  161.0233 C4H6ClN4O+ 2 161.0225 5.17
  189.0168 C3H4ClN7O+ 1 189.016 3.96
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0293 21106.599609375 27.0
  56.0374 6240.7998046875 8.0
  60.0559 391853.0 516.0
  61.9795 133118.0 175.0
  62.9636 14813.599609375 19.0
  63.995 270536.0 356.0
  66.0214 28548.69921875 37.0
  69.0085 6358.89990234375 8.0
  73.9794 20746.400390625 27.0
  88.99 182158.0 240.0
  91.0057 4297.10009765625 5.0
  100.99 134749.0 177.0
  107.0356 5478.10009765625 7.0
  108.0427 150115.0 198.0
  116.0008 757335.0 999.0
  143.0125 11767.2001953125 15.0
  161.0233 48962.6015625 64.0
  189.0168 9208.5 12.0
//