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MassBank Record: WA002802

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

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

ACCESSION: WA002802
RECORD_TITLE: Crimidine; 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

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 45 V

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

PK$SPLASH: splash10-00di-0900000000-7e7462fbd72251c573bc
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107 161 161
  108 16 16
  109 274 274
  110 12 12
  119 78 78
  120 8 8
  121 24 24
  136 286 286
  137 20 20
  153 55 55
  154 255 255
  155 16 16
  172 999 999
  173 78 78
  174 325 325
  175 24 24
  177 51 51
//

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