MassBank Record: MSBNK-Waters-WA002751
ACCESSION: MSBNK-Waters-WA002751
RECORD_TITLE: Etoposide; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Etoposide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H32O13
CH$EXACT_MASS: 588.18429
CH$SMILES: c(C(c(c7)cc(OC)c(O)c7OC)4)(c5)c(cc(O6)c5OC6)C(C(C43[H])([H])COC(=O)3)OC(O1)C(C(O)C(O2)([H])C1(COC(C)2)[H])O
CH$IUPAC: InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
CH$LINK: CAS
33419-42-0
CH$LINK: INCHIKEY
VJJPUSNTGOMMGY-MRVIYFEKSA-N
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.780 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0300029000-6f36371c9ff9e5763db5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
103 47 47
104 16 16
108 12 12
113 114 114
116 12 12
121 12 12
128 12 12
129 39 39
131 20 20
138 74 74
139 20 20
145 16 16
147 27 27
157 27 27
159 16 16
170 12 12
173 12 12
177 12 12
181 16 16
183 59 59
187 47 47
195 16 16
197 20 20
201 35 35
202 24 24
205 27 27
216 12 12
239 12 12
286 12 12
381 94 94
387 24 24
390 12 12
446 16 16
448 47 47
544 16 16
587 239 239
588 63 63
589 55 55
591 12 12
623 67 67
624 55 55
625 74 74
632 39 39
633 999 999
634 282 282
635 67 67
636 16 16
//
system version 2.2.6-SNAPSHOT