ACCESSION: MSBNK-Eawag-EQ372203
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 253.1222
MS$FOCUSED_ION: PRECURSOR_M/Z 253.123
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$SPLASH: splash10-052b-9800000000-7235208cf21d7ea1f7ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.84
  57.0447 C2H5N2+ 1 57.0447 -0.96
  61.0105 C2H5S+ 1 61.0106 -2.09
  68.0242 C2H2N3+ 1 68.0243 -2.55
  78.0371 C2H8NS+ 1 78.0372 -0.85
  82.0399 C3H4N3+ 1 82.04 -1.14
  83.0602 C4H7N2+ 1 83.0604 -1.5
  95.0603 C5H7N2+ 1 95.0604 -0.89
  99.0664 C3H7N4+ 1 99.0665 -0.83
  100.0868 C4H10N3+ 1 100.0869 -1.34
  103.0324 C3H7N2S+ 1 103.0324 -0.83
  116.0277 C3H6N3S+ 1 116.0277 -0.13
  117.048 C4H9N2S+ 1 117.0481 -0.9
  125.082 C5H9N4+ 1 125.0822 -1.06
  128.0276 C4H6N3S+ 1 128.0277 -0.9
  132.0588 C4H10N3S+ 1 132.059 -1.32
  142.0432 C5H8N3S+ 1 142.0433 -1.3
  155.0636 C7H11N2S+ 1 155.0637 -1.2
  159.0698 C5H11N4S+ 1 159.0699 -0.72
  172.0901 C7H14N3S+ 1 172.0903 -0.9
  211.1012 C9H15N4S+ 1 211.1012 0.27
  253.1228 C10H17N6S+ 1 253.123 -0.72
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.0338 1223246.6 5
  57.0447 6768580.5 32
  61.0105 3583027.5 17
  68.0242 480236.2 2
  78.0371 3067655.8 14
  82.0399 5525964.5 26
  83.0602 226984.2 1
  95.0603 205001840 999
  99.0664 40754180 198
  100.0868 544546.8 2
  103.0324 7353680.5 35
  116.0277 252517.5 1
  117.048 121378896 591
  125.082 963031.4 4
  128.0276 5355841 26
  132.0588 1439815.9 7
  142.0432 408956.4 1
  155.0636 986380 4
  159.0698 126107856 614
  172.0901 1380455.8 6
  211.1012 357002.1 1
  253.1228 378016.5 1
//