ACCESSION: MSBNK-Waters-WA001804
RECORD_TITLE: Benorylate; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-03e9-0019000000-5b359d583eb2cfdf08e9
PK$ANNOTATION: m/z type
  331 [M+NH4]+
  352 [M+K]+
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  121 8 8
  152 12 12
  163 31 31
  272 341 341
  273 51 51
  314 999 999
  315 165 165
  316 27 27
  331 838 838
  332 141 141
  333 20 20
  336 35 35
  345 12 12
  352 121 121
  353 24 24
  354 12 12
  355 8 8
  359 35 35
//