ACCESSION: MSBNK-RIKEN-PR301278
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$SPLASH: splash10-0udl-0059000000-bc007b32dd9b3680f7d7
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  123.04281 5.0 5
  130.3293 9.0 9
  146.05975 9.0 9
  147.06227 5.0 5
  168.04245 6.0 6
  168.07401 9.0 9
  184.06503 5.0 5
  195.07712 12.0 12
  202.06813 5.0 5
  204.09174 6.0 6
  205.08737 7.0 7
  205.10672 6.0 6
  206.09575 8.0 8
  209.08977 9.0 9
  217.21262 7.0 7
  218.06233 5.0 5
  218.07826 7.0 7
  218.0876 9.0 9
  219.09029 14.0 14
  234.08174 8.0 8
  234.10986 5.0 5
  235.07523 10.0 10
  235.0929 39.0 39
  236.07137 10.0 10
  237.06335 6.0 6
  237.0835 6.0 6
  238.0603 14.0 14
  238.07027 35.0 35
  238.07829 31.0 31
  245.08604 14.0 14
  246.05577 6.0 6
  247.08322 30.0 30
  247.0963 47.0 47
  247.11682 11.0 11
  248.09882 66.0 66
  249.09375 17.0 17
  259.08237 5.0 5
  259.10852 7.0 7
  261.13577 9.0 9
  263.08295 30.0 30
  263.09866 5.0 5
  264.07935 15.0 15
  265.06439 6.0 6
  265.07437 12.0 12
  265.08908 33.0 33
  266.08716 17.0 17
  266.0968 20.0 20
  267.09247 8.0 8
  270.53778 5.0 5
  273.06616 6.0 6
  274.08334 13.0 13
  274.11145 23.0 23
  275.09225 5.0 5
  276.09119 14.0 14
  276.1366 6.0 6
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  282.06021 12.0 12
  286.10291 18.0 18
  286.12051 13.0 13
  290.06064 20.0 20
  290.07745 25.0 25
  290.11313 9.0 9
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  291.06308 358.0 358
  291.11078 6.0 6
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  292.08658 39.0 39
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  292.11765 25.0 25
  292.13278 9.0 9
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  293.07977 471.0 471
  293.1275 15.0 15
  293.1705 5.0 5
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  294.07516 43.0 43
  294.0928 94.0 94
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  302.11322 9.0 9
  304.03757 5.0 5
  304.06439 5.0 5
  304.12079 1000.0 999
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  305.12277 219.0 219
  305.14038 32.0 32
  305.22495 6.0 6
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  306.12857 16.0 16
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  319.06332 65.0 65
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  320.88947 9.0 9
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  321.08426 14.0 14
  321.11008 22.0 22
  321.12415 6.0 6
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  322.078 23.0 23
  330.0968 6.0 6
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  332.10596 11.0 11
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  336.04669 11.0 11
  336.06796 16.0 16
  336.09006 16.0 16
  337.06586 30.0 30
  337.0741 62.0 62
  338.0705 49.0 49
  348.06091 7.0 7
  348.08374 26.0 26
  348.10648 155.0 155
  348.12155 49.0 49
  348.36252 6.0 6
  349.08432 5.0 5
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  349.11362 9.0 9
  349.43643 7.0 7
  350.10184 111.0 111
  350.11649 553.0 552
  351.09872 25.0 25
  351.11786 106.0 106
  351.1326 44.0 44
  352.11765 10.0 10
  352.27631 5.0 5
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  364.09158 5.0 5
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  365.01569 5.0 5
  365.03439 15.0 15
  365.06244 176.0 176
  365.09219 7.0 7
  366.07059 53.0 53
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  394.10001 188.0 188
  394.116 49.0 49
//