MassBank Record: MSBNK-Waters-WA002623
ACCESSION: MSBNK-Waters-WA002623
RECORD_TITLE: Teniposide; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Teniposide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C32H32O13S
CH$EXACT_MASS: 656.15636
CH$SMILES: C(C([H])54)(c(c(C(OC(C8O)(OC([H])(C7([H])C(O)8)COC(O7)c(c6)scc6)[H])C4(COC5=O)[H])3)cc(c2c3)OCO2)c(c1)cc(OC)c(c1OC)O
CH$IUPAC: InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1
CH$LINK: CAS
29767-20-2
CH$LINK: INCHIKEY
NRUKOCRGYNPUPR-QBPJDGROSA-N
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 15.750 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0059-0594001000-dcc28cd20c531368ba7f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
109 12 12
113 259 259
115 12 12
123 12 12
127 27 27
145 16 16
155 20 20
181 12 12
185 443 443
186 24 24
199 12 12
229 999 999
230 106 106
257 24 24
267 35 35
270 12 12
275 24 24
277 16 16
299 118 118
300 16 16
305 16 16
307 20 20
333 24 24
337 39 39
339 16 16
341 12 12
365 24 24
381 16 16
383 404 404
384 71 71
503 12 12
657 16 16
674 16 16
675 12 12
679 74 74
680 27 27
695 35 35
696 16 16
//