ACCESSION: MSBNK-LCSB-LU112153
RECORD_TITLE: Famotidine; 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 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 1959
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1957
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 1431065.649414
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$SPLASH: splash10-0006-9200000000-d99814818ab62ba13fcc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -1.89
  66.0097 C2N3- 1 66.0098 -0.76
  77.9655 NO2S- 1 77.9655 -0.86
  78.9732 HNO2S- 1 78.9733 -1.67
  83.0361 C2H3N4- 1 83.0363 -2.06
  86.0069 C3H4NS- 1 86.007 -1.34
  94.992 H3N2O2S- 1 94.9921 -1.13
  103.0334 C3H7N2S- 1 103.0335 -1.39
  111.0021 C4H3N2S- 1 111.0022 -1.12
  113.0178 C4H5N2S- 1 113.0179 -0.67
  138.013 C5H4N3S- 2 138.0131 -1.25
  144.9898 C4H5N2S2- 1 144.99 -1.46
  148.0184 C3H6N3O2S- 3 148.0186 -1.39
  169.9849 C5H4N3S2- 2 169.9852 -1.8
  187.0117 C5H7N4S2- 3 187.0118 -0.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.9756 50035.7 134
  66.0097 2029.2 5
  77.9655 102644.7 275
  78.9732 3039.4 8
  83.0361 19304.2 51
  86.0069 6098.3 16
  94.992 372238.8 999
  103.0334 18059.9 48
  111.0021 77793.2 208
  113.0178 3293.8 8
  138.013 6282.5 16
  144.9898 5929.6 15
  148.0184 22202.7 59
  169.9849 8973.3 24
  187.0117 18101.7 48
//