MassBank Record: MSBNK-Waters-WA001215
ACCESSION: MSBNK-Waters-WA001215
RECORD_TITLE: Acenocoumarol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Acenocoumarol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H15NO6
CH$EXACT_MASS: 353.08994
CH$SMILES: CC(=O)CC(c(c3)ccc(N(=O)=O)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
CH$IUPAC: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1
CH$LINK: CAS
152-72-7
CH$LINK: INCHIKEY
VABCILAOYCMVPS-HNNXBMFYSA-N
CH$LINK: COMPTOX
DTXSID20859299
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.300 min
AC$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: splash10-0ik9-0938000000-6a5b9b11350e1de48e09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
163 999 999
164 55 55
192 51 51
204 47 47
296 294 294
297 43 43
337 12 12
354 807 807
355 118 118
356 24 24
376 27 27
392 82 82
393 16 16
394 8 8
417 31 31
//