MassBank Record: HB000140

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Amiloride; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+

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

ACCESSION: HB000140
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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$SPLASH: splash10-02t9-9800000000-03093b960b6b48d58b1b
PK$ANNOTATION: 56.0367 C2H4N2+ 1 56.0369 -4.38
  60.0554 CH6N3+ 1 60.0556 -4.15
  61.979 CHClN+ 1 61.9792 -3.62
  63.9946 CH3ClN+ 2 63.9949 -3.29
  66.021 C3H2N2+ 1 66.0212 -3.06
  69.0082 C2HN2O+ 1 69.0083 -1.7
  73.9791 C2HClN+ 1 73.9792 -1.44
  80.0243 C3H2N3+ 1 80.0243 -0.52
  81.032 C3H3N3+ 1 81.0321 -1.98
  86.0351 C2H4N3O+ 1 86.0349 2.65
  88.9901 C2H2ClN2+ 1 88.9901 -0.04
  91.0057 C2H4ClN2+ 1 91.0058 -0.26
  100.9901 C3H2ClN2+ 1 100.9901 -0.25
  108.043 C4H4N4+ 1 108.043 -0.32
  116.001 C3H3ClN3+ 2 116.001 -0.16
  143.0118 C4H4ClN4+ 1 143.0119 -0.6
  161.0223 C4H6ClN4O+ 1 161.0225 -1.2
  171.0072 C5H4ClN4O+ 1 171.0068 2.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0367 9849.7998046875 10.0
  60.0554 407660.0 419.0
  61.979 162236.0 166.0
  63.9946 365288.0 375.0
  66.021 82381.203125 84.0
  69.0082 3756.60009765625 3.0
  73.9791 206994.0 212.0
  80.0243 15173.7001953125 15.0
  81.032 6526.0 6.0
  86.0351 4220.5 4.0
  88.9901 379573.0 390.0
  91.0057 3929.89990234375 4.0
  100.9901 344545.0 354.0
  108.043 229164.0 235.0
  116.001 971021.0 999.0
  143.0118 14539.900390625 14.0
  161.0223 17842.400390625 18.0
  171.0072 3488.199951171875 3.0
//