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MassBank Record: MSBNK-LCSB-LU112152

Famotidine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU112152
RECORD_TITLE: Famotidine; 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 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 1977
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1975
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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 NEGATIVE
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 8.019 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 185.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 336.0377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1547315.783203
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$SPLASH: splash10-0006-9600000000-3b89d5c2261712201d85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -2.02
  77.9654 NO2S- 1 77.9655 -1.15
  78.9732 HNO2S- 1 78.9733 -2.05
  83.0363 C2H3N4- 1 83.0363 -0.59
  86.0069 C3H4NS- 1 86.007 -0.72
  94.992 H3N2O2S- 1 94.9921 -1.13
  103.0335 C3H7N2S- 1 103.0335 -0.8
  111.0021 C4H3N2S- 1 111.0022 -1.4
  138.0128 C5H4N3S- 2 138.0131 -2.8
  144.9896 C4H5N2S2- 1 144.99 -2.2
  148.0185 C3H6N3O2S- 3 148.0186 -0.67
  169.9852 C5H4N3S2- 2 169.9852 0.09
  187.0117 C5H7N4S2- 3 187.0118 -0.37
  240.0381 C8H10N5S2- 3 240.0383 -0.88
  257.0642 C8H13N6S2- 1 257.0649 -2.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9756 28805.6 85
  77.9654 102504.2 303
  78.9732 2858.4 8
  83.0363 7562.4 22
  86.0069 3726.4 11
  94.992 336922.1 999
  103.0335 3235 9
  111.0021 39533.5 117
  138.0128 2194.5 6
  144.9896 8656.3 25
  148.0185 145397.6 431
  169.9852 6932.3 20
  187.0117 115689.3 343
  240.0381 11300.3 33
  257.0642 9332.4 27
//

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