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MassBank Record: MSBNK-LCSB-LU112154

Famotidine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU112154
RECORD_TITLE: Famotidine; LC-ESI-QFT; MS2; CE: 60; 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 1950
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1949
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1567600.76709
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$SPLASH: splash10-0006-9100000000-0d3eac53c03c7eab64fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9757 CNS- 1 57.9757 -0.24
  58.996 C2H3S- 1 58.9961 -0.94
  63.9625 O2S- 1 63.9624 0.66
  66.0098 C2N3- 1 66.0098 -0.19
  77.9656 NO2S- 1 77.9655 0.61
  78.9734 HNO2S- 1 78.9733 0.65
  83.0364 C2H3N4- 1 83.0363 0.88
  86.007 C3H4NS- 1 86.007 0.26
  94.9921 H3N2O2S- 1 94.9921 0.64
  103.0335 C3H7N2S- 1 103.0335 0.02
  111.0023 C4H3N2S- 1 111.0022 0.52
  113.0179 C4H5N2S- 1 113.0179 -0.2
  138.0132 C5H4N3S- 2 138.0131 0.41
  187.0118 C5H7N4S2- 3 187.0118 0.2
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.9757 37737.3 102
  58.996 11453.8 31
  63.9625 3639.1 9
  66.0098 8578.5 23
  77.9656 145514.3 395
  78.9734 11841.3 32
  83.0364 13980.3 37
  86.007 9031.8 24
  94.9921 367966.6 999
  103.0335 29311.1 79
  111.0023 71352 193
  113.0179 4611.3 12
  138.0132 4934.7 13
  187.0118 3489.1 9
//

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