ACCESSION: MSBNK-Waters-WA002624
RECORD_TITLE: Teniposide; 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$NAME: Teniposide
CH$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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0059-0495002000-eb526729a994fd9e3fa4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  111 12 12
  113 313 313
  115 31 31
  122 20 20
  127 31 31
  131 27 27
  145 16 16
  155 27 27
  173 12 12
  185 153 153
  193 12 12
  211 12 12
  229 999 999
  230 90 90
  231 12 12
  247 20 20
  257 102 102
  258 12 12
  270 12 12
  275 94 94
  276 16 16
  299 35 35
  337 20 20
  339 16 16
  365 16 16
  381 16 16
  383 623 623
  384 121 121
  385 24 24
  423 16 16
  503 82 82
  504 20 20
  657 59 59
  658 24 24
  674 51 51
  675 20 20
  679 82 82
  680 27 27
  681 12 12
  695 78 78
  696 27 27
  697 16 16
//