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MassBank Record: WA002854

5-Hydroxypropafenone; LC-ESI-Q; MS; POS; 30 V

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

ACCESSION: WA002854
RECORD_TITLE: 5-Hydroxypropafenone; 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$NAME: 5-Hydroxypropafenone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H27NO4
CH$EXACT_MASS: 357.19401
CH$SMILES: CCCNCC(O)COc(c2)c(cc(O)c2)C(=O)CCc(c1)cccc1
CH$IUPAC: InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3
CH$LINK: CAS 86384-10-3
CH$LINK: INCHIKEY LUTWDNUXHDYZRA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID701006775

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 13.470 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$SPLASH: splash10-0a4i-0109000000-f618e225169240f214fc
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
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//

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