MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU112101

Famotidine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU112101
RECORD_TITLE: Famotidine; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1121
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4191
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4189

CH$NAME: Famotidine
CH$NAME: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N7O2S3
CH$EXACT_MASS: 337.0449
CH$SMILES: NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
CH$IUPAC: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
CH$LINK: CAS 76824-35-6
CH$LINK: CHEBI 4975
CH$LINK: KEGG D00318
CH$LINK: PUBCHEM CID:3325
CH$LINK: INCHIKEY XUFQPHANEAPEMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3208

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8.079 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 338.0522
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7282434.125
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$SPLASH: splash10-0a4i-0290000000-dcc90a7da50cd5ee6f70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.62
  113.0172 C4H5N2S+ 1 113.0168 3.72
  155.0382 C5H7N4S+ 2 155.0386 -2.4
  157.0546 C5H9N4S+ 2 157.0542 2.24
  189.0263 C5H9N4S2+ 3 189.0263 0.07
  242.0526 C8H12N5S2+ 2 242.0529 -1.18
  259.0794 C8H15N6S2+ 1 259.0794 0.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  71.0603 159040.8 63
  113.0172 4952.4 1
  155.0382 14816 5
  157.0546 2612.2 1
  189.0263 791916.6 313
  242.0526 19723.9 7
  259.0794 2520842 999
//

system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo