ACCESSION: MSBNK-Waters-WA000405
RECORD_TITLE: MDA; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-004i-9600000000-6ff268f94dbfabd8dcff
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77 999 999
  79 858 858
  80 51 51
  89 16 16
  90 43 43
  91 35 35
  93 24 24
  95 35 35
  96 8 8
  103 321 321
  105 427 427
  106 31 31
  108 24 24
  114 8 8
  115 20 20
  118 16 16
  121 59 59
  122 16 16
  126 16 16
  133 39 39
  135 196 196
  136 20 20
  144 8 8
  147 55 55
  148 16 16
  149 8 8
  162 8 8
  163 51 51
  164 8 8
  180 39 39
  198 12 12
//