MassBank Record: HB000114

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Amiloride; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: HB000114
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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$SPLASH: splash10-00di-0940000000-a6990f86baf77ae5f7d6
PK$ANNOTATION: 69.0081 C2HN2O+ 1 69.0083 -2.75
  86.0349 C2H4N3O+ 1 86.0349 0.24
  116.001 C3H3ClN3+ 2 116.001 -0.37
  143.0121 C4H4ClN4+ 1 143.0119 1.11
  145.0276 C4H6ClN4+ 1 145.0276 0.46
  161.0225 C4H6ClN4O+ 1 161.0225 0.24
  170.0231 C5H5ClN5+ 1 170.0228 1.97
  171.0069 C5H4ClN4O+ 1 171.0068 0.31
  188.0334 C5H7ClN5O+ 1 188.0334 0.38
  189.0174 C5H6ClN4O2+ 1 189.0174 0.02
  196.0021 C6H3ClN5O+ 1 196.0021 0.3
  203.0332 C6H8ClN4O2+ 1 203.033 0.78
  213.0287 C6H6ClN6O+ 1 213.0286 0.21
  230.0552 C6H9ClN7O+ 1 230.0552 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0081 6142.60009765625 1.0
  86.0349 173218.0 50.0
  116.001 7081.5 2.0
  143.0121 24968.30078125 7.0
  145.0276 63738.5 18.0
  161.0225 8875.599609375 2.0
  170.0231 28644.19921875 8.0
  171.0069 3429520.0 999.0
  188.0334 468322.0 136.0
  189.0174 111714.0 32.0
  196.0021 18674.5 5.0
  203.0332 5712.7001953125 1.0
  213.0287 687010.0 200.0
  230.0552 1442160.0 420.0
//