MassBank Record: HB002806

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Amiloride; LC-ESI-QFT; MS2; CE: CE60; R=17500; [M+H]+

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

ACCESSION: HB002806
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: CE60; 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$EXACT_MASS: 229.047899999999998499333742074668407440185546875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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$SPLASH: splash10-03di-9200000000-236114f44954ae54d015
PK$ANNOTATION: 54.0214 C2H2N2+ 1 54.0212 3.32
  55.0294 C2H3N2+ 1 55.0291 5.8
  56.0374 C2H4N2+ 1 56.0369 8.65
  60.056 CH6N3+ 1 60.0556 6.09
  61.9796 CHClN+ 1 61.9792 5.62
  62.9636 CClO+ 1 62.9632 5.89
  63.9951 CH3ClN+ 2 63.9949 4.49
  66.0215 C3H2N2+ 1 66.0212 3.09
  69.0086 C2HN2O+ 1 69.0083 3.09
  73.9795 C2HClN+ 1 73.9792 4.66
  81.0323 C3H3N3+ 2 81.0321 1.74
  88.99 C2H2ClN2+ 1 88.9901 -0.89
  100.99 C3H2ClN2+ 1 100.9901 -0.92
  108.0429 C4H4N4+ 2 108.043 -1.58
  116.0009 C3H3ClN3+ 3 116.001 -1.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0214 2773.5 20
  55.0294 15148.8 114
  56.0374 9523.8 71
  60.056 75408.3 569
  61.9796 101318.8 765
  62.9636 21306.7 160
  63.9951 132296.2 999
  66.0215 82069.4 619
  69.0086 2598.1 19
  73.9795 31621.4 238
  81.0323 4080.5 30
  88.99 78132.1 589
  100.99 46251.1 349
  108.0429 27673.9 208
  116.0009 68154.4 514
//