ACCESSION: MSBNK-HBM4EU-HB002807
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: CE75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$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$SPLASH: splash10-03xr-9000000000-781bb39c1c0f176c3194
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.9977 C2NO+ 1 53.9974 4.94
  54.0214 C2H2N2+ 1 54.0212 3.3
  55.0294 C2H3N2+ 1 55.0291 5.43
  56.0374 C2H4N2+ 1 56.0369 8.63
  60.056 CH6N3+ 1 60.0556 6.62
  61.9796 CHClN+ 1 61.9792 5.77
  62.9636 CClO+ 1 62.9632 6.37
  63.9951 CH3ClN+ 2 63.9949 4.23
  66.0215 C3H2N2+ 1 66.0212 3.13
  69.0086 C2HN2O+ 1 69.0083 3.07
  73.9796 C2HClN+ 1 73.9792 4.77
  81.0323 C3H3N3+ 2 81.0321 1.72
  88.99 C2H2ClN2+ 1 88.9901 -1.37
  100.9901 C3H2ClN2+ 1 100.9901 -0.22
  108.0428 C4H4N4+ 2 108.043 -2.46
  116.0009 C3H3ClN3+ 3 116.001 -1.28
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.9977 5311.6 21
  54.0214 4402.6 17
  55.0294 17640.3 70
  56.0374 9800.7 39
  60.056 35015.8 139
  61.9796 142435.5 568
  62.9636 39033.4 155
  63.9951 117446.3 468
  66.0215 250338.7 999
  69.0086 2874.9 11
  73.9796 55062.6 219
  81.0323 4553.5 18
  88.99 63887.8 254
  100.9901 23770.8 94
  108.0428 9419 37
  116.0009 7922.6 31
//