MassBank Record: MSBNK-Waters-WA001570
ACCESSION: MSBNK-Waters-WA001570
RECORD_TITLE: Colchicine; 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$NAME: Colchicine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H25NO6
CH$EXACT_MASS: 399.16819
CH$SMILES: COC(=C3)C(=O)C=C(C(NC(C)=O)2)C(=C3)c(c(CC2)1)c(OC)c(OC)c(OC)c1
CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
CH$LINK: CAS
64-86-8
CH$LINK: INCHIKEY
IAKHMKGGTNLKSZ-INIZCTEOSA-N
CH$LINK: COMPTOX
DTXSID5024845
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.330 min
AC$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: splash10-0udi-0002900000-ce13ba14ad218762e4f5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
234 8 8
281 8 8
282 20 20
285 8 8
298 12 12
299 8 8
309 16 16
310 31 31
311 12 12
313 27 27
326 39 39
327 12 12
340 12 12
341 67 67
342 12 12
358 94 94
359 16 16
368 16 16
382 47 47
383 12 12
386 20 20
394 8 8
400 999 999
401 188 188
402 27 27
422 125 125
423 24 24
438 47 47
439 8 8
//