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MassBank Record: WA000403

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

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

ACCESSION: WA000403
RECORD_TITLE: MDA; 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$NAME: MDA
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.09463
CH$SMILES: CC(N)Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
CH$LINK: CAS 4764-17-4
CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40859958

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 9.800 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$SPLASH: splash10-0bu9-0900000000-525ad215a809307aa644
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77 102 102
  79 141 141
  82 8 8
  90 43 43
  91 8 8
  93 16 16
  95 12 12
  99 8 8
  100 8 8
  103 63 63
  105 999 999
  106 90 90
  107 8 8
  108 20 20
  115 12 12
  121 24 24
  122 24 24
  126 12 12
  133 650 650
  135 787 787
  136 67 67
  137 8 8
  141 24 24
  144 12 12
  149 82 82
  158 12 12
  163 564 564
  164 63 63
  165 8 8
  180 55 55
  181 8 8
  196 8 8
  198 16 16
//

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