MassBank Record: HB000128

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Amiloride; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+

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

ACCESSION: HB000128
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 0.777 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.0552
MS$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$SPLASH: splash10-02t9-2900000000-c9e64461e258719d2815
PK$ANNOTATION: 55.0288 C2H3N2+ 1 55.0291 -4.34
  60.0554 CH6N3+ 1 60.0556 -3.22
  61.979 CHClN+ 1 61.9792 -2.61
  63.9947 CH3ClN+ 1 63.9949 -2.5
  73.9791 C2HClN+ 1 73.9792 -1.55
  80.0243 C3H2N3+ 1 80.0243 -0.2
  86.0349 C2H4N3O+ 1 86.0349 0.46
  88.9901 C2H2ClN2+ 1 88.9901 0.17
  91.0058 C2H4ClN2+ 1 91.0058 0.03
  100.9901 C3H2ClN2+ 1 100.9901 -0.05
  107.0354 C4H3N4+ 1 107.0352 1.86
  108.043 C4H4N4+ 1 108.043 0.02
  116.001 C3H3ClN3+ 2 116.001 -0.02
  125.0456 C4H5N4O+ 1 125.0458 -1.57
  143.0119 C4H4ClN4+ 1 143.0119 0.07
  161.0225 C4H6ClN4O+ 1 161.0225 0.13
  171.0069 C5H4ClN4O+ 1 171.0068 0.26
  189.0174 C5H6ClN4O2+ 1 189.0174 0.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0288 18273.099609375 7.0
  60.0554 956190.0 403.0
  61.979 31727.5 13.0
  63.9947 221855.0 93.0
  73.9791 10117.599609375 4.0
  80.0243 12743.2998046875 5.0
  86.0349 12731.7998046875 5.0
  88.9901 185082.0 78.0
  91.0058 21092.599609375 8.0
  100.9901 153875.0 65.0
  107.0354 11607.400390625 4.0
  108.043 288101.0 121.0
  116.001 2364840.0 999.0
  125.0456 8629.2001953125 3.0
  143.0119 295122.0 124.0
  161.0225 890220.0 376.0
  171.0069 496379.0 209.0
  189.0174 97216.703125 41.0
//