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MassBank Record: WA002290

MBDB; LC-ESI-Q; MS; POS; 30 V

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

ACCESSION: WA002290
RECORD_TITLE: MBDB; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: MBDB
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.12593
CH$SMILES: CCC(NC)Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
CH$LINK: CAS 103818-46-8
CH$LINK: INCHIKEY USWVWJSAJAEEHQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70894039

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 11.700 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 30 V

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

PK$SPLASH: splash10-002r-0920000000-0ee118b92b3886af6012
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119 8 8
  135 999 999
  136 59 59
  147 149 149
  148 8 8
  177 533 533
  178 43 43
  208 458 458
  209 39 39
//

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