MassBank Record: HB000121

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Amiloride; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

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

ACCESSION: HB000121
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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: 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: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N
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 2016-88-8
CH$LINK: CHEBI 2639
CH$LINK: CHEMSPIDER 15403
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: KEGG D07447
CH$LINK: PUBCHEM CID:16231

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.936 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1277
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-044i-2900000000-3e85be969ca368e6d999
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -4.51
  86.0349 C2H4N3O+ 1 86.0349 0.05
  88.9901 C2H2ClN2+ 1 88.9901 0.39
  91.0059 C2H4ClN2+ 1 91.0058 1.39
  100.9901 C3H2ClN2+ 1 100.9901 0.14
  108.043 C4H4N4+ 1 108.043 -0.25
  116.001 C3H3ClN3+ 2 116.001 0.34
  143.0119 C4H4ClN4+ 1 143.0119 0.04
  161.0225 C4H6ClN4O+ 1 161.0225 0
  171.0068 C5H4ClN4O+ 1 171.0068 0.15
  189.0174 C5H6ClN4O2+ 1 189.0174 0.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.0554 186361.0 734.0
  86.0349 2996.10009765625 11.0
  88.9901 8180.7998046875 32.0
  91.0059 1894.199951171875 7.0
  100.9901 7525.60009765625 29.0
  108.043 19840.0 78.0
  116.001 203180.0 800.0
  143.0119 49512.5 195.0
  161.0225 214370.0 844.0
  171.0068 253557.0 999.0
  189.0174 53774.1015625 211.0
//