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MassBank Record: WA000406

MDA; LC-ESI-Q; MS; POS; 90 V

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

ACCESSION: WA000406
RECORD_TITLE: MDA; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: MDA
CH$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 90 V

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

PK$SPLASH: splash10-004i-9300000000-ccd85e57b2aa467ea84d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77 999 999
  79 400 400
  80 20 20
  82 8 8
  89 51 51
  90 59 59
  91 51 51
  93 8 8
  95 27 27
  96 8 8
  102 8 8
  103 153 153
  105 145 145
  106 8 8
  108 24 24
  114 8 8
  115 12 12
  118 16 16
  121 43 43
  122 8 8
  126 16 16
  133 20 20
  135 63 63
  136 8 8
  144 12 12
  147 39 39
  148 8 8
  162 12 12
  163 43 43
  180 43 43
  198 16 16
//

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