MassBank Record: MSBNK-Waters-WA002699
ACCESSION: MSBNK-Waters-WA002699
RECORD_TITLE: Hydroxyfloctafenine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Hydroxyfloctafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H17F3N2O5
CH$EXACT_MASS: 422.10896
CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc(O)3)Nc(c2)c(c1)c(nc2)c(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H17F3N2O5/c21-20(22,23)15-3-1-2-13-17(6-7-24-18(13)15)25-16-5-4-11(27)8-14(16)19(29)30-10-12(28)9-26/h1-8,12,26-28H,9-10H2,(H,24,25)
CH$LINK: CAS
56047-11-1
CH$LINK: INCHIKEY
RBFYACKGKXTHMK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10971419
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.570 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0imi-0009000000-a090b14186a6ec109444
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
261 31 31
283 67 67
284 12 12
289 55 55
302 12 12
307 20 20
309 24 24
311 999 999
312 188 188
313 24 24
329 686 686
330 141 141
331 329 329
332 59 59
349 43 43
352 619 619
353 133 133
354 16 16
423 74 74
424 16 16
//