MassBank Record: HB000119

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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: HB000119
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 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 0.776 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$SPLASH: splash10-00di-0920000000-537f1ba1d9944e6700bb
PK$ANNOTATION: 69.0082 C2HN2O+ 1 69.0083 -1.64
  86.0349 C2H4N3O+ 1 86.0349 0.55
  116.0013 C3H3ClN3+ 1 116.001 2.45
  143.012 C4H4ClN4+ 1 143.0119 0.76
  145.0277 C4H6ClN4+ 1 145.0276 0.83
  161.0226 C4H6ClN4O+ 1 161.0225 0.96
  170.0231 C5H5ClN5+ 1 170.0228 2
  171.0069 C5H4ClN4O+ 1 171.0068 0.59
  188.0335 C5H7ClN5O+ 1 188.0334 0.62
  189.0175 C5H6ClN4O2+ 1 189.0174 0.41
  196.0023 C6H3ClN5O+ 1 196.0021 1.18
  203.0327 C6H8ClN4O2+ 1 203.033 -1.55
  213.0288 C6H6ClN6O+ 1 213.0286 0.74
  230.0553 C6H9ClN7O+ 1 230.0552 0.78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0082 12598.900390625 1.0
  86.0349 395412.0 53.0
  116.0013 12251.5 1.0
  143.012 49493.5 6.0
  145.0277 152345.0 20.0
  161.0226 17060.5 2.0
  170.0231 59578.19921875 8.0
  171.0069 7355760.0 999.0
  188.0335 1027250.0 139.0
  189.0175 256912.0 34.0
  196.0023 51407.1015625 6.0
  203.0327 11330.2001953125 1.0
  213.0288 1511810.0 205.0
  230.0553 723743.0 98.0
//