ACCESSION: MSBNK-MSSJ-MSJ00287
RECORD_TITLE: Okaramine A; ESI-ITTOF; MS2; POSITIVE; [M+H]+
DATE: 2021.02.18
AUTHORS: Nakayasu M, Research Institute for Sustainable Humanosphere, Kyoto Univ [dtc]; Ihara M and Matsuda K, Department of Applied Biological Chemistry, Faculty of Agriculture, Kindai Univ [dtc]; Hayashi H, Osaka Pref Univ [dtc]; Sugiyama A, Research Institute for Sustainable Humanosphere, Kyoto Univ [dtc].
LICENSE: CC BY
COPYRIGHT: Nakayasu M, Research Institute for Sustainable Humanosphere, Kyoto Univ [dtc]; Ihara M and Matsuda K, Department of Applied Biological Chemistry, Faculty of Agriculture, Kindai Univ [dtc]; Hayashi H, Osaka Pref Univ [dtc]; Sugiyama A, Research Institute for Sustainable Humanosphere, Kyoto Univ [dtc].
PUBLICATION: Sakurai N, Mardani-Korrani H, Nakayasu M et al. Frontiers in Genetics 11:114 (2020). [DOI:10.3389/fgene.2020.00114]
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Okaramine A
CH$COMPOUND_CLASS: Natural product; Indole alkaloid
CH$FORMULA: C₃₂H₃₂N₄O₃
CH$EXACT_MASS: 520.24744
CH$SMILES: CC1(/C=C\N2/C(=C\C3=C1NC4=CC=CC=C43)/C(=O)N5[C@@H](C2=O)C[C@@]6([C@H]5N(C7=CC=CC=C76)C(C)(C)C=C)O)C
CH$IUPAC: InChI=1S/C32H32N4O3/c1-6-31(4,5)36-23-14-10-8-12-21(23)32(39)18-25-27(37)34-16-15-30(2,3)26-20(19-11-7-9-13-22(19)33-26)17-24(34)28(38)35(25)29(32)36/h6-17,25,29,33,39H,1,18H2,2-5H3/b16-15-,24-17-/t25-,29-,32-/m1/s1
CH$LINK: CAS 115444-43-4
CH$LINK: CHEMSPIDER 4533963
CH$LINK: INCHIKEY XOYCJCSLHCTYSV-HTFKTHENSA-N
CH$LINK: PUBCHEM CID:5387493

AC$INSTRUMENT: LC-ITTOF-MS (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 521.25470
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f79-0965700000-5c4e032fbb94d8ed445e
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  100.2559 1877 75
  101.258 1882 75
  102.2263 2100 84
  102.7316 2115 84
  104.3579 1833 73
  104.4053 2060 82
  104.5149 1833 73
  104.7653 1655 66
  106.6602 1422 57
  107.0572 1887 75
  107.8401 2056 82
  115.0757 1993 79
  117.5526 2347 93
  120.0807 1639 65
  120.1478 1422 57
  120.4532 1642 65
  120.7378 1655 66
  122.6186 2353 94
  124.1902 1422 57
  131.4498 2311 92
  131.6081 2114 84
  138.2604 1664 66
  139.0403 1887 75
  141.4833 1538 61
  145.8851 1541 61
  146.1978 2184 87
  146.3731 1842 73
  150.4013 1422 57
  157.2345 1422 57
  157.7164 2347 93
  161.0612 1649 66
  161.6994 2440 97
  162.6978 1892 75
  165.9834 1868 74
  166.8062 2040 81
  169.1608 2116 84
  170.0270 1640 65
  172.7162 1664 66
  177.2082 2584 103
  189.3699 1780 71
  194.0787 1664 66
  200.7411 1422 57
  201.8403 1519 60
  218.6834 1427 57
  228.2760 1848 74
  237.6153 2413 96
  237.9855 1655 66
  238.6969 1650 66
  247.3686 1852 74
  247.5757 2805 112
  250.9336 3249 129
  255.8418 1655 66
  257.1255 1837 73
  258.3531 2261 90
  262.0514 1422 57
  262.8912 1664 66
  264.0659 8777 349
  268.5060 2261 90
  270.4151 1664 66
  273.9626 1650 66
  277.6611 1873 75
  277.7115 2246 89
  282.2869 1422 57
  289.3626 1671 67
  291.8009 2399 96
  291.8807 2581 103
  297.4853 1873 75
  299.2263 2321 92
  301.9224 1645 65
  303.2749 1640 65
  306.7033 1861 74
  311.2844 1422 57
  313.8385 1833 73
  316.0958 1427 57
  320.8926 1427 57
  322.3558 2100 84
  325.2318 1833 73
  331.9635 2943 117
  336.7014 1514 60
  340.0688 1669 66
  340.4938 1655 66
  345.0435 1877 75
  349.1926 2114 84
  356.6947 1422 57
  371.0221 1852 74
  371.9380 1422 57
  376.5564 2278 91
  377.7737 2410 96
  377.8857 1887 75
  380.6601 2216 88
  381.4207 1645 65
  382.8281 1422 57
  383.5045 1887 75
  387.8876 1852 74
  391.3266 1422 57
  400.4561 2351 94
  405.3884 3302 131
  410.9743 1432 57
  411.5973 1868 74
  411.9422 2285 91
  416.7547 1645 65
  425.2634 1877 75
  434.3081 1833 73
  435.1699 25093 999
  443.9939 2105 84
  453.1794 10417 415
  455.4136 2650 106
  457.6973 2772 110
  478.8983 1640 65
  488.3981 1422 57
  494.5482 1422 57
  496.8456 1847 74
  498.6554 1655 66
  525.3918 2412 96
  560.3910 1892 75
//