ACCESSION: MSBNK-LCSB-LU108502
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1085
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4914
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4912
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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: NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1N
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.322 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0552
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16842662.9375
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 2.99.2

PK$SPLASH: splash10-01q0-5960000000-9d5b2f67e268f4cbee9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0556 CH6N3+ 1 60.0556 -0.42
  61.0396 CH5N2O+ 1 61.0396 -0.28
  86.0348 C2H4N3O+ 1 86.0349 -0.6
  100.9904 C3H2ClN2+ 1 100.9901 2.57
  145.0276 C4H6ClN4+ 3 145.0276 0.18
  161.0224 C4H6ClN4O+ 3 161.0225 -0.56
  170.0226 C5H5ClN5+ 2 170.0228 -1.4
  171.0067 C5H4ClN4O+ 2 171.0068 -0.45
  188.0335 C5H7ClN5O+ 2 188.0334 0.87
  189.0173 C3H4ClN7O+ 1 189.016 6.89
  196.0019 C6H3ClN5O+ 1 196.0021 -0.78
  203.0329 C4H6ClN7O+ 1 203.0317 5.92
  213.0285 C6H6ClN6O+ 1 213.0286 -0.65
  230.0551 C6H9ClN7O+ 1 230.0552 -0.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.0556 3991401.2 814
  61.0396 52224.5 10
  86.0348 304106 62
  100.9904 9865.8 2
  145.0276 30148.9 6
  161.0224 65427.2 13
  170.0226 18747.2 3
  171.0067 1407676.2 287
  188.0335 202751.4 41
  189.0173 4896064 999
  196.0019 12777.9 2
  203.0329 59230.8 12
  213.0285 263952.2 53
  230.0551 4595788.5 937
//