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MassBank Record: WA001800

Benorylate; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA001800
RECORD_TITLE: Benorylate; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0229-0900000000-0c1f1f5a20f9db3cdfa7
PK$ANNOTATION: m/z type
  352 [M+K]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  108 24 24
  110 537 537
  111 27 27
  121 999 999
  122 55 55
  134 27 27
  152 204 204
  153 16 16
  178 20 20
  352 24 24
//

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