ACCESSION: MSBNK-HBM4EU-HB000118
RECORD_TITLE: Amiloride; LC-ESI-ITFT; MS2; CE: 55%; 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: KEGG D07447
CH$LINK: PUBCHEM CID:16231
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15403

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0229-2900000000-00e86db730bb17dab785
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0554 CH6N3+ 1 60.0556 -3.19
  63.9946 CH3ClN+ 2 63.9949 -3.32
  86.0349 C2H4N3O+ 1 86.0349 0.11
  88.9904 C2H2ClN2+ 1 88.9901 3.59
  91.0058 C2H4ClN2+ 1 91.0058 0.78
  100.9902 C3H2ClN2+ 1 100.9901 0.62
  108.0431 C4H4N4+ 1 108.043 0.33
  116.001 C3H3ClN3+ 2 116.001 0.15
  143.0119 C4H4ClN4+ 1 143.0119 0.23
  161.0225 C4H6ClN4O+ 1 161.0225 0.2
  171.0068 C5H4ClN4O+ 1 171.0068 0.05
  188.0331 C5H7ClN5O+ 1 188.0334 -1.41
  189.0174 C5H6ClN4O2+ 1 189.0174 0.09
  196.0022 C6H3ClN5O+ 1 196.0021 0.64
  203.0331 C6H8ClN4O2+ 1 203.033 0.26
  230.0552 C6H9ClN7O+ 1 230.0552 0.32
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0554 1368994.6 428
  63.9946 9948.9 3
  86.0349 44317.4 13
  88.9904 5726.1 1
  91.0058 3882.7 1
  100.9902 6763.2 2
  108.0431 21562.2 6
  116.001 288837.8 90
  143.0119 136043.2 42
  161.0225 699849.7 219
  171.0068 3191611.5 999
  188.0331 4997.3 1
  189.0174 604052.4 189
  196.0022 8955.8 2
  203.0331 13095 4
  230.0552 88366.5 27
//