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MassBank Record: WA002801

Crimidine; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002801
RECORD_TITLE: Crimidine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Crimidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H10ClN3
CH$EXACT_MASS: 171.05633
CH$SMILES: CN(C)c(c1)nc(Cl)nc(C)1
CH$IUPAC: InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3
CH$LINK: CAS 535-89-7
CH$LINK: INCHIKEY HJIUPFPIEBPYIE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0041800

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 13.300 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 60 V

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

PK$SPLASH: splash10-0ab9-0900000000-d9bdcc3746b5da42ea17
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  107 999 999
  108 137 137
  109 925 925
  110 63 63
  113 8 8
  119 266 266
  120 71 71
  121 129 129
  122 12 12
  128 12 12
  129 16 16
  130 8 8
  131 8 8
  133 16 16
  134 16 16
  136 533 533
  137 35 35
  153 102 102
  154 357 357
  155 27 27
  172 756 756
  173 55 55
  174 231 231
  175 12 12
  177 67 67
  178 8 8
//

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