ACCESSION: MSBNK-RIKEN-PR301311
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$SPLASH: splash10-014j-0190000000-67c516e6ef8f38461d35
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
  78.03508 18.0 18
  90.51126 13.0 13
  92.05109 34.0 34
  93.07157 15.0 15
  117.05956 16.0 16
  123.04266 15.0 15
  128.05109 15.0 15
  142.06703 13.0 13
  146.05983 59.0 59
  152.05843 15.0 15
  153.05197 22.0 22
  153.06181 17.0 17
  154.07097 16.0 16
  155.06079 14.0 14
  156.0726 22.0 22
  160.87727 16.0 16
  163.21463 15.0 15
  165.04942 16.0 16
  166.05789 23.0 23
  166.06807 24.0 24
  167.04433 15.0 15
  167.06154 22.0 22
  167.07063 15.0 15
  168.06389 15.0 15
  169.07292 21.0 21
  175.03065 23.0 23
  175.04256 28.0 28
  176.0499 15.0 15
  177.0432 19.0 19
  177.06071 39.0 39
  178.04547 32.0 32
  178.06099 48.0 48
  178.07016 16.0 16
  179.03529 13.0 13
  179.05626 29.0 29
  179.07349 15.0 15
  180.058 13.0 13
  180.06688 81.0 81
  180.07545 28.0 28
  180.76743 13.0 13
  181.06738 16.0 16
  182.09566 20.0 20
  183.06784 48.0 48
  183.08147 15.0 15
  190.01079 25.0 25
  190.04292 17.0 17
  190.05748 61.0 61
  190.06734 65.0 65
  190.72247 19.0 19
  191.05714 28.0 28
  191.07475 198.0 198
  192.06421 35.0 35
  192.07761 59.0 59
  193.06534 79.0 79
  193.0825 49.0 49
  193.10341 25.0 25
  195.06271 14.0 14
  202.04018 14.0 14
  202.0647 16.0 16
  202.07199 35.0 35
  203.07124 93.0 93
  203.92754 14.0 14
  204.05121 15.0 15
  204.06538 65.0 65
  204.08041 88.0 88
  204.09584 16.0 16
  205.07451 106.0 106
  205.0822 229.0 229
  206.08232 209.0 209
  206.09314 36.0 36
  207.06747 30.0 30
  207.08774 28.0 28
  207.10316 14.0 14
  207.49142 13.0 13
  208.05389 38.0 38
  208.08414 22.0 22
  208.09967 14.0 14
  209.08763 18.0 18
  209.18648 17.0 17
  211.09096 17.0 17
  214.06236 18.0 18
  216.02597 25.0 25
  216.04156 34.0 34
  216.05171 24.0 24
  216.06783 119.0 119
  216.07896 98.0 98
  217.08 440.0 440
  217.0914 65.0 65
  218.0657 86.0 86
  218.08324 1000.0 999
  218.15794 22.0 22
  219.07281 63.0 63
  219.0864 236.0 236
  219.09842 309.0 309
  219.13992 15.0 15
  219.19354 14.0 14
  219.32751 13.0 13
  219.36382 15.0 15
  219.75829 13.0 13
  220.04262 14.0 14
  220.06435 72.0 72
  220.07809 22.0 22
  220.09053 42.0 42
  220.10187 55.0 55
  220.4957 13.0 13
  221.07942 19.0 19
  221.09731 27.0 27
  221.11842 14.0 14
  222.06197 15.0 15
  224.07123 18.0 18
  226.82123 13.0 13
  229.05794 21.0 21
  229.09175 13.0 13
  229.12903 27.0 27
  230.09207 73.0 73
  231.07799 37.0 37
  231.08949 39.0 39
  231.10388 17.0 17
  232.05957 15.0 15
  232.09682 16.0 16
  232.12149 15.0 15
  233.05983 30.0 30
  233.08095 35.0 35
  233.09846 13.0 13
  233.28883 15.0 15
  234.0585 14.0 14
  234.08163 72.0 72
  235.08093 213.0 213
  235.51967 13.0 13
  236.04982 16.0 16
  236.06412 16.0 16
  236.08588 129.0 129
  236.09917 32.0 32
  237.05057 16.0 16
  237.06004 14.0 14
  238.07651 13.0 13
  238.08437 18.0 18
  240.0632 16.0 16
  241.06491 23.0 23
  241.08231 13.0 13
  243.09914 31.0 31
  244.08202 14.0 14
  244.10825 15.0 15
  245.02596 16.0 16
  245.06104 141.0 141
  245.07242 349.0 349
  245.09172 12.0 12
  245.11002 15.0 15
  246.03673 15.0 15
  246.06021 46.0 46
  246.0703 122.0 122
  246.08275 125.0 125
  246.10315 28.0 28
  247.08243 484.0 484
  247.09848 135.0 135
  247.13008 22.0 22
  247.74974 16.0 16
  248.07402 53.0 53
  248.09251 296.0 296
  248.13858 16.0 16
  249.05768 18.0 18
  249.0851 31.0 31
  249.09793 68.0 68
  249.11163 23.0 23
  250.09433 15.0 15
  256.07913 18.0 18
  257.08411 15.0 15
  257.0965 45.0 45
  257.11237 28.0 28
  258.09668 30.0 30
  258.11899 14.0 14
  259.07397 15.0 15
  259.08377 16.0 16
  259.1037 15.0 15
  260.10999 20.0 20
  261.10715 48.0 48
  262.07169 28.0 28
  262.10965 17.0 17
  262.11954 35.0 35
  262.13968 18.0 18
  263.05807 23.0 23
  263.07806 139.0 139
  263.33035 14.0 14
  263.8949 15.0 15
  264.06802 13.0 13
  265.22281 16.0 16
  266.07867 22.0 22
  268.97388 25.0 25
  271.08667 28.0 28
  272.07538 17.0 17
  273.0976 14.0 14
  274.10864 63.0 63
  276.02591 22.0 22
  276.06934 29.0 29
  276.12006 32.0 32
  277.13226 15.0 15
  278.0697 22.0 22
  279.05286 45.0 45
  285.10428 29.0 29
  286.11145 19.0 19
  287.104 15.0 15
  288.07553 15.0 15
  289.09195 48.0 48
  290.0737 53.0 53
  291.05194 22.0 22
  291.07056 132.0 132
  292.05212 13.0 13
  292.0679 54.0 54
  292.08386 15.0 15
  293.06503 22.0 22
  293.07843 18.0 18
  302.0961 14.0 14
  302.1105 22.0 22
  303.10028 13.0 13
  303.11804 18.0 18
  304.08777 17.0 17
  304.11368 155.0 155
  304.12994 55.0 55
  305.11276 13.0 13
  305.1275 69.0 69
  319.09796 15.0 15
  319.10901 15.0 15
//