MassBank Record: HB000126

Home Search Record Index Data Privacy Imprint

Amiloride; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: HB000126
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-03xr-2900000000-3ca65da3570aa6f43c4c
PK$ANNOTATION: 55.029 C2H3N2+ 1 55.0291 -1.84
  60.0555 CH6N3+ 1 60.0556 -2.65
  61.9791 CHClN+ 1 61.9792 -1.93
  63.9947 CH3ClN+ 1 63.9949 -1.79
  73.9791 C2HClN+ 1 73.9792 -1.97
  86.035 C2H4N3O+ 1 86.0349 0.99
  88.9902 C2H2ClN2+ 1 88.9901 0.77
  91.0059 C2H4ClN2+ 1 91.0058 1.12
  100.9902 C3H2ClN2+ 1 100.9901 0.93
  107.0354 C4H3N4+ 1 107.0352 1.93
  108.0431 C4H4N4+ 1 108.043 0.65
  116.0011 C3H3ClN3+ 2 116.001 0.57
  125.0459 C4H5N4O+ 2 125.0458 0.93
  143.012 C4H4ClN4+ 1 143.0119 0.82
  161.0226 C4H6ClN4O+ 1 161.0225 0.7
  171.007 C5H4ClN4O+ 1 171.0068 0.79
  189.0175 C5H6ClN4O2+ 1 189.0174 0.71
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.029 5249.2998046875 2.0
  60.0555 1130480.0 633.0
  61.9791 11566.2998046875 6.0
  63.9947 134173.0 75.0
  73.9791 5304.60009765625 2.0
  86.035 24543.900390625 13.0
  88.9902 87491.703125 49.0
  91.0059 11550.400390625 6.0
  100.9902 85538.3984375 47.0
  107.0354 8005.7998046875 4.0
  108.0431 194524.0 109.0
  116.0011 1781700.0 999.0
  125.0459 10981.2001953125 6.0
  143.012 367311.0 205.0
  161.0226 1338680.0 750.0
  171.007 1218460.0 683.0
  189.0175 240426.0 134.0
//