ACCESSION: MSBNK-Eawag-EQ372256
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3722

CH$NAME: Cimetidine
CH$NAME: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆N₆S
CH$EXACT_MASS: 252.11572
CH$SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
CH$IUPAC: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
CH$LINK: CAS 51481-61-9
CH$LINK: CHEBI 3699
CH$LINK: KEGG C06952
CH$LINK: PUBCHEM CID:2756
CH$LINK: INCHIKEY AQIXAKUUQRKLND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2654
CH$LINK: COMPTOX DTXSID4020329

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.108
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4j-9000000000-b47e11697992a843f5e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -0.58
  66.0098 C2N3- 1 66.0098 -0.16
  76.0227 C2H6NS- 1 76.0226 0.48
  80.0254 C3H2N3- 1 80.0254 -0.88
  97.0519 C3H5N4- 1 97.052 -0.41
  121.0519 C5H5N4- 1 121.052 -0.41
  123.0677 C5H7N4- 1 123.0676 0.41
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.0301 2335850.5 999
  66.0098 191615.7 81
  76.0227 18076.3 7
  80.0254 20099.7 8
  97.0519 1464324.5 626
  121.0519 8545.8 3
  123.0677 105307.8 45
//