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MassBank Record: WA000404

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

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

ACCESSION: WA000404
RECORD_TITLE: MDA; 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$NAME: MDA
CH$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 60 V

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

PK$SPLASH: splash10-056r-5900000000-9381f759a61718ef7370
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77 568 568
  79 874 874
  80 51 51
  82 8 8
  90 35 35
  91 20 20
  93 39 39
  95 24 24
  103 345 345
  105 999 999
  106 86 86
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  108 20 20
  115 24 24
  118 8 8
  121 51 51
  122 35 35
  126 16 16
  133 208 208
  135 611 611
  136 51 51
  144 12 12
  147 20 20
  148 20 20
  149 27 27
  162 8 8
  163 114 114
  164 12 12
  180 43 43
  198 12 12
//

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