MassBank Record: HB000120

Home Search Record Index Data Privacy Imprint

Amiloride; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

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

ACCESSION: HB000120
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 0.776 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.0553
MS$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$SPLASH: splash10-03k9-2900000000-59b213239d5a718fbbe9
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -3.13
  63.9947 CH3ClN+ 1 63.9949 -2.61
  86.0349 C2H4N3O+ 1 86.0349 0.02
  88.9901 C2H2ClN2+ 1 88.9901 0.5
  91.0057 C2H4ClN2+ 2 91.0058 -0.48
  100.9902 C3H2ClN2+ 1 100.9901 0.62
  108.0431 C4H4N4+ 1 108.043 0.19
  116.001 C3H3ClN3+ 2 116.001 0.21
  143.0119 C4H4ClN4+ 1 143.0119 0.34
  161.0225 C4H6ClN4O+ 1 161.0225 0.39
  170.0227 C5H5ClN5+ 1 170.0228 -0.34
  171.0069 C5H4ClN4O+ 1 171.0068 0.23
  189.0174 C5H6ClN4O2+ 1 189.0174 0.33
  196.0023 C6H3ClN5O+ 1 196.0021 1.18
  203.0331 C6H8ClN4O2+ 1 203.033 0.33
  230.0554 C6H9ClN7O+ 1 230.0552 0.92
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0554 919101.0 544.0
  63.9947 40054.30078125 23.0
  86.0349 23081.30078125 13.0
  88.9901 23687.099609375 14.0
  91.0057 7103.0 4.0
  100.9902 23279.099609375 13.0
  108.0431 63845.0 37.0
  116.001 713443.0 422.0
  143.0119 238796.0 141.0
  161.0225 980762.0 581.0
  170.0227 3363.699951171875 1.0
  171.0069 1685860.0 999.0
  189.0174 351432.0 208.0
  196.0023 4631.7001953125 2.0
  203.0331 5860.89990234375 3.0
  230.0554 7122.60009765625 4.0
//