MassBank Record: HB000113

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Amiloride; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

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

ACCESSION: HB000113
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 0.837 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.055
MS$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$SPLASH: splash10-0229-2900000000-132dfddea813b3a49ac3
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -4.01
  61.0394 CH5N2O+ 1 61.0396 -4.03
  86.0349 C2H4N3O+ 1 86.0349 -0.29
  108.043 C4H4N4+ 1 108.043 -0.7
  116.001 C3H3ClN3+ 2 116.001 0.02
  143.0119 C4H4ClN4+ 1 143.0119 0.15
  145.0278 C4H6ClN4+ 1 145.0276 1.62
  161.0225 C4H6ClN4O+ 1 161.0225 -0.05
  170.0224 C5H5ClN5+ 1 170.0228 -2.52
  171.0068 C5H4ClN4O+ 1 171.0068 0.04
  188.0334 C5H7ClN5O+ 1 188.0334 0.38
  189.0174 C5H6ClN4O2+ 1 189.0174 0.1
  196.0018 C6H3ClN5O+ 1 196.0021 -1.34
  203.0331 C6H8ClN4O2+ 1 203.033 0.25
  213.0284 C6H6ClN6O+ 1 213.0286 -1.15
  230.0551 C6H9ClN7O+ 1 230.0552 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0554 580111.0 412.0
  61.0394 2484.5 1.0
  86.0349 21638.19921875 15.0
  108.043 3395.5 2.0
  116.001 60905.6015625 43.0
  143.0119 36621.19921875 26.0
  145.0278 1842.0999755859375 1.0
  161.0225 150808.0 107.0
  170.0224 3242.699951171875 2.0
  171.0068 1404840.0 999.0
  188.0334 4864.89990234375 3.0
  189.0174 251737.0 179.0
  196.0018 3202.60009765625 2.0
  203.0331 5474.60009765625 3.0
  213.0284 3965.800048828125 2.0
  230.0551 94077.296875 66.0
//