ACCESSION: MSBNK-MSSJ-MSJ00293
RECORD_TITLE: Okaramine C; 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$NAME: Okaramine C
CH$COMPOUND_CLASS: Natural product; Indole alkaloid
CH$FORMULA: C₃₂H₃₆N₄O₃
CH$EXACT_MASS: 524.27874
CH$SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)N4[C@H](C[C@@]5([C@H]4N(C6=CC=CC=C65)C(C)(C)C=C)O)C(=O)N3
CH$IUPAC: InChI=1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23?,25-,29-,32-/m1/s1
CH$LINK: CHEMSPIDER 9470398
CH$LINK: INCHIKEY YWLAQSLUIQTZON-RECIGGTHSA-N
CH$LINK: PUBCHEM CID:11295413

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$FOCUSED_ION: PRECURSOR_M/Z 525.2860
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-054k-0937520000-c99cbdccd8078363e180
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  102.3136 1816 160
  115.5318 1810 159
  119.5523 1359 119
  121.4667 1816 160
  123.8481 1804 159
  125.5632 1810 159
  128.3646 1798 158
  129.2580 1810 159
  141.3818 1798 158
  142.9039 1816 160
  145.8915 1810 159
  146.6926 1816 160
  169.0646 1816 160
  177.3899 1822 160
  180.2266 1798 158
  198.1225 11364 999
  238.0448 1810 159
  247.5876 1816 160
  251.8349 1804 159
  259.0455 1816 160
  259.4164 1810 159
  269.2798 1822 160
  286.5608 1798 158
  289.8527 1798 158
  301.7056 1816 160
  303.5257 1810 159
  304.1169 1347 118
  309.1710 1816 160
  310.1423 1810 159
  324.4792 1792 158
  326.3320 1816 160
  328.1535 5921 521
  329.4609 1798 158
  335.1655 1810 159
  355.9155 1798 158
  371.1361 1359 119
  375.4451 1822 160
  383.1427 3327 292
  388.7483 1810 159
  432.1004 1798 158
  439.2016 2130 187
  455.4342 1798 158
  457.2131 6253 550
  458.2245 2121 186
  466.5222 1810 159
  476.2761 1816 160
  489.9479 1810 159
  491.5854 1804 159
  502.0910 1816 160
  503.9857 1816 160
  507.2666 2121 186
  523.6992 1822 160
  555.1766 1810 159
  555.2219 1816 160
//