MassBank Record: HB000129

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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: HB000129
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 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 0.777 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$SPLASH: splash10-00di-0910000000-843e6138d4e33dd5afc2
PK$ANNOTATION: 69.0083 C2HN2O+ 1 69.0083 -0.09
  86.035 C2H4N3O+ 1 86.0349 1.08
  116.0013 C3H3ClN3+ 1 116.001 2.48
  143.0121 C4H4ClN4+ 1 143.0119 1.56
  145.0278 C4H6ClN4+ 1 145.0276 1.44
  161.0231 C4H6ClN4O+ 1 161.0225 3.93
  170.0232 C5H5ClN5+ 1 170.0228 2.46
  171.007 C5H4ClN4O+ 1 171.0068 1.15
  188.0336 C5H7ClN5O+ 1 188.0334 1.25
  189.0176 C5H6ClN4O2+ 1 189.0174 0.95
  196.0023 C6H3ClN5O+ 1 196.0021 1.07
  203.0333 C6H8ClN4O2+ 1 203.033 1.57
  213.0288 C6H6ClN6O+ 1 213.0286 1.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0083 12083.099609375 1.0
  86.035 316939.0 50.0
  116.0013 14128.2001953125 2.0
  143.0121 42667.30078125 6.0
  145.0278 125493.0 20.0
  161.0231 15111.0 2.0
  170.0232 51059.0 8.0
  171.007 6222740.0 999.0
  188.0336 845375.0 135.0
  189.0176 221603.0 35.0
  196.0023 41423.5 6.0
  203.0333 10598.7998046875 1.0
  213.0288 1291240.0 207.0
//