ACCESSION: MSBNK-HBM4EU-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: INTERNAL_ID 9
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: 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: KEGG D07447
CH$LINK: PUBCHEM CID:16231
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15403

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1

PK$SPLASH: splash10-03xr-8900000000-9c89c5188726ca8ef4ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 21106.6 27
  56.0374 6240.8 8
  60.0559 391853.2 516
  61.9795 133117.5 175
  62.9636 14813.6 19
  63.995 270536.4 356
  66.0214 28548.7 37
  69.0085 6358.9 8
  73.9794 20746.4 27
  88.99 182158 240
  91.0057 4297.1 5
  100.99 134749.3 177
  107.0356 5478.1 7
  108.0427 150115.1 198
  116.0008 757335.1 999
  143.0125 11767.2 15
  161.0233 48962.6 64
  189.0168 9208.5 12
//