MassBank Record: MSBNK-Waters-WA001803
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
//