MassBank Record: MSBNK-Waters-WA000998

Cotinine; LC-ESI-Q; MS; POS; 45 V

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ACCESSION: MSBNK-Waters-WA000998
RECORD_TITLE: Cotinine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: Cotinine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₂O
CH$EXACT_MASS: 176.09496
CH$SMILES: O=C(C2)N(C)C([H])(C2)c(c1)cncc1
CH$IUPAC: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
CH$LINK: CAS 486-56-6
CH$LINK: INCHIKEY UIKROCXWUNQSPJ-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID1047576

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AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 3.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V

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MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-003r-9500000000-d57c303432194fd0e49a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  80 999 999
  81 35 35
  98 384 384
  99 16 16
  118 35 35
  119 8 8
  120 20 20
  146 86 86
  147 8 8
  149 20 20
  177 666 666
  178 82 82
//