MassBank Record: HB002474

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Amiloride; LC-ESI-QTOF; MS2; CE: 35 eV; R=3600; [M+H]+

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

ACCESSION: HB002474
RECORD_TITLE: Amiloride; LC-ESI-QTOF; MS2; CE: 35 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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 Reference Standard (Level 1)
COMMENT: Flow Injection
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Amiloride
CH$NAME: 3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-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$LINK: COMPTOX DTXSID9043853
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: 6535 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03xr-9600000000-29332d21aedbebd88ae9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0156 8834.5 162.0
  55.0316 4214.7001953125 77.0
  56.0367 2296.800048828125 42.0
  60.0574 40440.30078125 742.0
  61.0815 109.19999694824219 2.0
  61.981 12442.7998046875 228.0
  63.9968 21272.0 390.0
  64.0465 1006.5 18.0
  65.0152 778.5999755859375 14.0
  66.0235 11092.5 204.0
  69.0144 385.20001220703125 7.0
  73.9807 11235.7998046875 206.0
  74.0051 798.2000122070312 15.0
  80.0277 685.7000122070312 13.0
  81.0353 585.7999877929688 11.0
  82.0451 333.79998779296875 6.0
  88.9922 13503.5 248.0
  89.9908 501.8999938964844 9.0
  91.0063 324.20001220703125 6.0
  100.9922 11282.900390625 207.0
  101.018 1077.800048828125 20.0
  102.0152 33.20000076293945 1.0
  108.0446 7934.7998046875 146.0
  109.0452 669.5 12.0
  116.003 54426.8984375 999.0
  117.0032 363.29998779296875 7.0
  117.0236 146.0 3.0
  143.012 12896.900390625 237.0
  143.0461 1250.9000244140625 23.0
  171.01 5630.60009765625 103.0
//