ACCESSION: MSBNK-RIKEN-PR307877
RECORD_TITLE: Etoposide; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Etoposide
CH$COMPOUND_CLASS: Podophyllotoxins
CH$FORMULA: C₂₉H₃₂O₁₃
CH$EXACT_MASS: 588.562
CH$SMILES: COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=CC3=C(OCO3)C=C12
CH$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
CH$LINK: INCHIKEY VJJPUSNTGOMMGY-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.420317
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 633.18249395183

PK$SPLASH: splash10-0bvi-2938000000-5bf12788a64519d1a459
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  59.01133 17.0 17
  69.02857 29.0 29
  73.03017 19.0 19
  83.01094 46.0 46
  83.01534 59.0 59
  84.02171 18.0 18
  85.02815 362.0 362
  86.02985 21.0 21
  87.05299 19.0 19
  88.53465 19.0 19
  95.00867 60.0 60
  95.01266 139.0 139
  96.9932 19.0 19
  99.00658 111.0 111
  100.01672 17.0 17
  101.01516 34.0 34
  101.02227 28.0 28
  107.00614 18.0 18
  111.00846 47.0 47
  113.02222 877.0 876
  114.02314 53.0 53
  121.027 235.0 235
  121.03265 79.0 79
  123.33585 23.0 23
  125.02127 60.0 60
  127.03781 839.0 838
  128.03647 23.0 23
  128.04402 20.0 20
  131.4053 20.0 20
  138.0213 19.0 19
  138.03224 212.0 212
  142.02063 17.0 17
  143.03542 19.0 19
  145.04688 313.0 313
  145.05347 94.0 94
  153.04863 39.0 39
  153.05617 107.0 107
  155.05176 44.0 44
  156.05914 17.0 17
  157.06044 60.0 60
  157.06703 67.0 67
  158.07013 53.0 53
  173.05893 19.0 19
  180.06474 21.0 21
  187.05945 19.0 19
  191.47383 19.0 19
  199.0313 35.0 35
  201.06667 18.0 18
  204.0591 32.0 32
  224.03975 29.0 29
  225.06075 24.0 24
  231.94151 17.0 17
  240.04053 49.0 49
  246.04185 23.0 23
  249.05809 19.0 19
  250.06834 21.0 21
  251.082 43.0 43
  262.05722 24.0 24
  265.04376 37.0 37
  265.05255 29.0 29
  266.05353 22.0 22
  267.07022 18.0 18
  267.08774 20.0 20
  275.06946 21.0 21
  277.0672 35.0 35
  278.06055 37.0 37
  279.06436 295.0 295
  280.06171 23.0 23
  280.07648 39.0 39
  281.03894 17.0 17
  281.08484 38.0 38
  283.01971 19.0 19
  284.05438 19.0 19
  289.05264 22.0 22
  291.06027 46.0 46
  292.06683 40.0 40
  292.0871 23.0 23
  293.05377 18.0 18
  293.07901 34.0 34
  294.04855 47.0 47
  294.08588 41.0 41
  295.04514 25.0 25
  295.07355 23.0 23
  296.09064 17.0 17
  296.12329 32.0 32
  298.04565 23.0 23
  298.05615 43.0 43
  305.05756 22.0 22
  305.07349 26.0 26
  307.05908 1000.0 999
  307.36972 22.0 22
  307.79858 27.0 27
  308.06906 166.0 166
  308.08881 18.0 18
  309.07098 108.0 108
  310.09082 37.0 37
  310.12708 22.0 22
  312.13959 22.0 22
  321.02881 43.0 43
  321.04477 55.0 55
  321.05392 20.0 20
  322.039 27.0 27
  322.07944 152.0 152
  322.09879 20.0 20
  322.49084 19.0 19
  323.06476 37.0 37
  323.08557 63.0 63
  323.11276 34.0 34
  324.05826 19.0 19
  324.09192 64.0 64
  324.10553 72.0 72
  325.09903 40.0 40
  327.48926 19.0 19
  332.07346 22.0 22
  333.85358 19.0 19
  337.08835 24.0 24
  338.11264 46.0 46
  339.09625 24.0 24
  344.09671 17.0 17
  346.08395 23.0 23
  347.05869 28.0 28
  351.05319 512.0 511
  352.0636 42.0 42
  352.57504 26.0 26
  361.09174 22.0 22
  365.06073 43.0 43
  365.78915 19.0 19
  366.05859 20.0 20
  366.07272 45.0 45
  367.07269 60.0 60
  367.11221 28.0 28
  368.07764 53.0 53
  369.086 17.0 17
  382.09464 20.0 20
  389.11673 25.0 25
  391.07922 24.0 24
  421.13205 27.0 27
//