MassBank Record: HB000138

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Amiloride; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+

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

ACCESSION: HB000138
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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$SPLASH: splash10-02t9-6900000000-78fb0b48f26dcd5c1b12
PK$ANNOTATION: 60.0554 CH6N3+ 1 60.0556 -4.08
  61.979 CHClN+ 1 61.9792 -3.44
  63.9946 CH3ClN+ 2 63.9949 -3.23
  66.0211 C3H2N2+ 1 66.0212 -2.95
  73.9791 C2HClN+ 1 73.9792 -1.34
  80.0243 C3H2N3+ 1 80.0243 -0.71
  81.0322 C3H3N3+ 1 81.0321 0.37
  88.9901 C2H2ClN2+ 1 88.9901 0.05
  91.0058 C2H4ClN2+ 1 91.0058 0.15
  100.9901 C3H2ClN2+ 1 100.9901 -0.02
  107.0354 C4H3N4+ 1 107.0352 1.58
  108.043 C4H4N4+ 1 108.043 -0.25
  116.001 C3H3ClN3+ 2 116.001 -0.03
  143.0119 C4H4ClN4+ 1 143.0119 -0.07
  161.0224 C4H6ClN4O+ 1 161.0225 -0.35
  171.0063 C5H4ClN4O+ 1 171.0068 -2.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0554 615024.0 359.0
  61.979 169802.0 99.0
  63.9946 437309.0 255.0
  66.0211 53498.5 31.0
  73.9791 140852.0 82.0
  80.0243 20535.400390625 12.0
  81.0322 4030.60009765625 2.0
  88.9901 429932.0 251.0
  91.0058 8462.7001953125 4.0
  100.9901 407049.0 238.0
  107.0354 7830.89990234375 4.0
  108.043 333225.0 194.0
  116.001 1707340.0 999.0
  143.0119 45258.8984375 26.0
  161.0224 77600.796875 45.0
  171.0063 12633.099609375 7.0
//