MassBank Record: HB002804

Home Search Record Index Data Privacy Imprint

Amiloride; LC-ESI-QFT; MS2; CE: CE30; R=17500; [M+H]+

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

ACCESSION: HB002804
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: CE30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE30
AC$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$SPLASH: splash10-02ti-5900000000-5885027a418b1abed03f
PK$ANNOTATION: 55.0293 C2H3N2+ 1 55.0291 4.08
  60.056 CH6N3+ 1 60.0556 5.45
  61.9795 CHClN+ 1 61.9792 4.98
  63.995 CH3ClN+ 2 63.9949 2.91
  73.9795 C2HClN+ 1 73.9792 4.07
  86.0348 C2H4N3O+ 2 86.0349 -1.58
  88.99 C2H2ClN2+ 1 88.9901 -1.34
  91.0057 C2H4ClN2+ 2 91.0058 -0.39
  100.9899 C3H2ClN2+ 1 100.9901 -1.92
  107.0346 C4H3N4+ 1 107.0352 -5.8
  108.0428 C4H4N4+ 2 108.043 -2.18
  116.0009 C3H3ClN3+ 3 116.001 -1.1
  143.0124 C4H4ClN4+ 2 143.0119 3.59
  171.0074 C5H4ClN4O+ 2 171.0068 3.25
  189.0169 C3H4ClN7O+ 1 189.016 4.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0293 2788.699951171875 4.0
  60.056 523618.0 899.0
  61.9795 11342.099609375 19.0
  63.995 45454.3984375 78.0
  73.9795 2886.89990234375 4.0
  86.0348 6677.60009765625 11.0
  88.99 25027.80078125 43.0
  91.0057 10224.400390625 17.0
  100.9899 20593.19921875 35.0
  107.0346 3154.0 5.0
  108.0428 65081.1015625 111.0
  116.0009 581382.0 999.0
  143.0124 41356.6015625 71.0
  171.0074 22700.30078125 39.0
  189.0169 345430.0 593.0
//