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$EXACT_MASS: 229.047899999999998499333742074668407440185546875
CH$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
  55.0316 4214.7 77
  56.0367 2296.8 42
  60.0574 40440.3 742
  61.0815 109.2 2
  61.981 12442.8 228
  63.9968 21272 390
  64.0465 1006.5 18
  65.0152 778.6 14
  66.0235 11092.5 204
  69.0144 385.2 7
  73.9807 11235.8 206
  74.0051 798.2 15
  80.0277 685.7 13
  81.0353 585.8 11
  82.0451 333.8 6
  88.9922 13503.5 248
  89.9908 501.9 9
  91.0063 324.2 6
  100.9922 11282.9 207
  101.018 1077.8 20
  102.0152 33.2 1
  108.0446 7934.8 146
  109.0452 669.5 12
  116.003 54426.9 999
  117.0032 363.3 7
  117.0236 146 3
  143.012 12896.9 237
  143.0461 1250.9 23
  171.01 5630.6 103
//