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MassBank Record: WA001802

Benorylate; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA001802
RECORD_TITLE: Benorylate; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Benorylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H15NO5
CH$EXACT_MASS: 313.09502
CH$SMILES: CC(=O)Nc(c2)ccc(c2)OC(=O)c(c1)c(ccc1)OC(C)=O
CH$IUPAC: InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
CH$LINK: CAS 5003-48-5
CH$LINK: INCHIKEY FEJKLNWAOXSSNR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022649

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 15.610 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 45 V

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

PK$SPLASH: splash10-00di-0910000000-48055cd6f7a2b0a093c6
PK$ANNOTATION: m/z type
  352 [M+K]+
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  110 8 8
  121 999 999
  122 59 59
  152 215 215
  153 16 16
  163 24 24
  178 12 12
  272 137 137
  273 20 20
  314 12 12
  336 12 12
  352 12 12
//

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