ACCESSION: MSBNK-HBM4EU-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE30
AC$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$SPLASH: splash10-02ti-5900000000-5885027a418b1abed03f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 2788.7 4
  60.056 523617.6 899
  61.9795 11342.1 19
  63.995 45454.4 78
  73.9795 2886.9 4
  86.0348 6677.6 11
  88.99 25027.8 43
  91.0057 10224.4 17
  100.9899 20593.2 35
  107.0346 3154 5
  108.0428 65081.1 111
  116.0009 581382.1 999
  143.0124 41356.6 71
  171.0074 22700.3 39
  189.0169 345429.9 593
//