MassBank Record: MSBNK-Waters-WA001802
ACCESSION: MSBNK-Waters-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
//