ACCESSION: MSBNK-Waters-WA001803
RECORD_TITLE: Benorylate; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-00di-0794000000-b77bdb2a29e2a75bbcb0
PK$ANNOTATION: m/z type
  331 [M+NH4]+
  352 [M+K]+
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121 740 740
  122 43 43
  152 102 102
  163 90 90
  164 8 8
  272 999 999
  273 141 141
  274 12 12
  314 270 270
  315 43 43
  331 86 86
  332 16 16
  336 35 35
  352 78 78
  353 12 12
  354 8 8
//