ACCESSION: MSBNK-LCSB-LU112155
RECORD_TITLE: Famotidine; LC-ESI-QFT; MS2; CE: 75; 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 1942
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1939
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1478044.139648
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$SPLASH: splash10-002f-9000000000-de61c97eb4a06fdac500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0458 C2H5N2- 1 57.0458 -0.26
  57.9756 CNS- 1 57.9757 -0.97
  58.9961 C2H3S- 1 58.9961 0.29
  63.9625 O2S- 1 63.9624 0.07
  66.0098 C2N3- 1 66.0098 1.09
  77.9656 NO2S- 1 77.9655 0.51
  78.9734 HNO2S- 1 78.9733 0.75
  83.0365 C2H3N4- 2 83.0363 1.71
  83.9915 C3H2NS- 1 83.9913 2.06
  86.007 C3H4NS- 1 86.007 0.44
  94.9921 H3N2O2S- 1 94.9921 0.48
  103.0336 C3H7N2S- 1 103.0335 0.24
  111.0023 C4H3N2S- 1 111.0022 0.39
  113.0181 C4H5N2S- 1 113.0179 1.76
  138.0135 C5H4N3S- 2 138.0131 2.95
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0458 2885.7 9
  57.9756 32584.5 107
  58.9961 25805.5 85
  63.9625 9764.6 32
  66.0098 10209.3 33
  77.9656 169769.9 559
  78.9734 26485.2 87
  83.0365 11914.5 39
  83.9915 2559.6 8
  86.007 4226.2 13
  94.9921 303074.8 999
  103.0336 22553.6 74
  111.0023 39128.7 128
  113.0181 2155.7 7
  138.0135 2055.6 6
//