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MassBank Record: WA002800

Crimidine; LC-ESI-Q; MS; POS; 75 V, 90 V

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

ACCESSION: WA002800
RECORD_TITLE: Crimidine; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0900000000-d5a9c22c63319d881faf
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  100 59 59
  101 8 8
  105 12 12
  106 8 8
  107 999 999
  108 129 129
  109 541 541
  110 43 43
  111 12 12
  113 16 16
  118 12 12
  119 165 165
  120 172 172
  121 98 98
  122 16 16
  128 51 51
  129 20 20
  133 16 16
  134 31 31
  136 192 192
  137 12 12
  153 27 27
  154 102 102
  156 12 12
  172 341 341
  173 12 12
  174 106 106
  177 12 12
  213 8 8
//

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