ACCESSION: MSBNK-RIKEN-PR301294
RECORD_TITLE: 9-Nitro-20(S)-camptothecin; 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$NAME: 9-Nitro-20(S)-camptothecin
CH$COMPOUND_CLASS: Camptothecins
CH$FORMULA: C₂₀H₁₅N₃O₆
CH$EXACT_MASS: 393.355
CH$SMILES: CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O
CH$IUPAC: InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
CH$LINK: INCHIKEY VHXNKPBCCMUMSW-FQEVSTJZSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.86515
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 394.1033617

PK$SPLASH: splash10-0udl-0059000000-f050d6fe62d68b5f80fd
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  57.03642 9.0 9
  146.0652 9.0 9
  161.16463 6.0 6
  169.0696 8.0 8
  173.8175 6.0 6
  193.09238 7.0 7
  204.05533 7.0 7
  205.07378 8.0 8
  206.07068 5.0 5
  210.07463 9.0 9
  220.1021 8.0 8
  222.07198 10.0 10
  225.07988 6.0 6
  233.10939 5.0 5
  234.07257 6.0 6
  235.0883 13.0 13
  236.07095 8.0 8
  236.09447 11.0 11
  237.09018 8.0 8
  238.08125 46.0 46
  239.07083 5.0 5
  239.08376 13.0 13
  244.44186 10.0 10
  245.06702 10.0 10
  246.07817 10.0 10
  247.08698 57.0 57
  247.09846 12.0 12
  248.08397 15.0 15
  248.09615 26.0 26
  248.10736 19.0 19
  248.15112 6.0 6
  256.2804 7.0 7
  263.04575 10.0 10
  263.08142 38.0 38
  263.10455 16.0 16
  263.11877 5.0 5
  264.08267 19.0 19
  265.08392 31.0 31
  266.07495 11.0 11
  266.09354 11.0 11
  267.08459 6.0 6
  267.12396 8.0 8
  269.22034 8.0 8
  274.03064 6.0 6
  274.07291 7.0 7
  274.09537 7.0 7
  274.12054 21.0 21
  275.7334 5.0 5
  276.10095 9.0 9
  279.07211 7.0 7
  281.07666 10.0 10
  284.07333 7.0 7
  286.10678 16.0 16
  290.11038 23.0 23
  291.03137 9.0 9
  291.04803 38.0 38
  291.06589 309.0 309
  292.03821 9.0 9
  292.06931 100.0 100
  292.08609 49.0 49
  292.12033 21.0 21
  292.13034 27.0 27
  293.0744 285.0 285
  293.08517 197.0 197
  293.10013 47.0 47
  293.91013 9.0 9
  294.05365 11.0 11
  294.07126 34.0 34
  294.08353 79.0 79
  294.10727 6.0 6
  295.07819 18.0 18
  295.10638 8.0 8
  295.63812 5.0 5
  300.45398 7.0 7
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  302.10516 29.0 29
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  303.10394 7.0 7
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  304.12247 1000.0 999
  304.15585 6.0 6
  304.52505 10.0 10
  305.12402 209.0 209
  306.12021 12.0 12
  308.08026 6.0 6
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  319.06281 62.0 62
  319.07245 35.0 35
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  320.06851 80.0 80
  320.11023 116.0 116
  321.05096 9.0 9
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  321.12817 18.0 18
  321.51437 5.0 5
  322.07727 9.0 9
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  336.06064 15.0 15
  336.08591 19.0 19
  336.11359 5.0 5
  337.07098 55.0 55
  337.08893 40.0 40
  338.06125 8.0 8
  338.08777 7.0 7
  339.06937 6.0 6
  348.03061 6.0 6
  348.09189 22.0 22
  348.11182 182.0 182
  349.1044 20.0 20
  349.12759 18.0 18
  350.04306 9.0 9
  350.11371 384.0 384
  351.03625 6.0 6
  351.11691 110.0 110
  351.1376 21.0 21
  352.1127 9.0 9
  364.04086 14.0 14
  365.06332 199.0 199
  365.08279 24.0 24
  366.06516 34.0 34
  366.08191 20.0 20
  377.13135 6.0 6
  394.04321 6.0 6
  394.08615 30.0 30
  394.10437 141.0 141
  394.12869 9.0 9
//