ACCESSION: MSBNK-LCSB-LU108553
RECORD_TITLE: Amiloride; LC-ESI-QFT; MS2; CE: 45; 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 2304
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2302
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9.296 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 228.0407
MS$FOCUSED_ION: PRECURSOR_M/Z 228.0406
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2490644.974121
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$SPLASH: splash10-0aou-2900000000-5b6ace46626be02d09f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0066 C3N2- 1 64.0067 -0.96
  65.0145 C3HN2- 1 65.0145 -0.12
  66.0098 C2N3- 1 66.0098 -0.2
  90.0098 C4N3- 2 90.0098 0.04
  106.0047 C4N3O- 2 106.0047 0.16
  107.0363 C4H3N4- 2 107.0363 -0.02
  108.0203 C4H2N3O- 3 108.0203 -0.01
  133.0155 C5HN4O- 3 133.0156 -0.52
  143.013 C4H4ClN4- 2 143.013 -0.29
  150.0421 C5H4N5O- 2 150.0421 -0.32
  168.008 C5H3ClN5- 1 168.0082 -1.31
  168.9922 C5H2ClN4O- 2 168.9923 -0.07
  186.0188 C5H5ClN5O- 2 186.0188 -0.1
  187.0021 C3H2ClN7O- 1 187.0015 3.54
  211.0138 C6H4ClN6O- 1 211.0141 -1.2
  228.0404 C6H7ClN7O- 1 228.0406 -0.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  64.0066 1810.6 3
  65.0145 251364.1 540
  66.0098 63462.9 136
  90.0098 20083 43
  106.0047 17441.4 37
  107.0363 58276.4 125
  108.0203 463143.2 996
  133.0155 8064.1 17
  143.013 464475.8 999
  150.0421 43151.4 92
  168.008 13905.9 29
  168.9922 92013.9 197
  186.0188 236688.5 509
  187.0021 3460.3 7
  211.0138 6106.8 13
  228.0404 3415.1 7
//