ACCESSION: MSBNK-Eawag-EQ372201
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0zfr-1980000000-84e04b032e6f422e5b6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.36
  61.0105 C2H5S+ 1 61.0106 -2.26
  95.0602 C5H7N2+ 1 95.0604 -1.84
  99.0664 C3H7N4+ 1 99.0665 -1.04
  103.0323 C3H7N2S+ 1 103.0324 -1.32
  117.048 C4H9N2S+ 1 117.0481 -1.24
  128.0275 C4H6N3S+ 1 128.0277 -1.13
  132.0588 C4H10N3S+ 1 132.059 -1.78
  155.0635 C7H11N2S+ 1 155.0637 -1.39
  159.0697 C5H11N4S+ 1 159.0699 -1.09
  172.0901 C7H14N3S+ 1 172.0903 -1.07
  193.1195 C8H13N6+ 1 193.1196 -0.83
  197.0852 C8H13N4S+ 1 197.0855 -1.85
  211.1011 C9H15N4S+ 1 211.1012 -0.59
  222.0805 C9H12N5S+ 1 222.0808 -1.5
  253.1227 C10H17N6S+ 1 253.123 -1.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0446 289252.2 1
  61.0105 956478.1 4
  95.0602 33099482 142
  99.0664 1665261.9 7
  103.0323 2340974 10
  117.048 92397656 397
  128.0275 976789.8 4
  132.0588 258378.8 1
  155.0635 1201995.4 5
  159.0697 165510176 711
  172.0901 11228787 48
  193.1195 1540141.6 6
  197.0852 1012745.4 4
  211.1011 21427094 92
  222.0805 2251522 9
  253.1227 232449968 999
//