ACCESSION: MSBNK-MSSJ-MSJ00290
RECORD_TITLE: Okaramine B; 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]; 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]; 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$NAME: Okaramine B
CH$COMPOUND_CLASS: Natural product; Indole alkaloid
CH$FORMULA: C₃₃H₃₄N₄O₅
CH$EXACT_MASS: 566.25292
CH$SMILES: CC1C(N2C13[C@@](C([C@]4(N3C(=O)/C/5=C/C6=C(C(/C=C\N5C4=O)(C)C)NC7=CC=CC=C76)O)OC)(C8=CC=CC=C82)O)(C)C
CH$IUPAC: InChI=1S/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18?,27?,31-,32-,33?/m0/s1
CH$LINK: CAS 117332-63-5
CH$LINK: CHEMSPIDER 23326454
CH$LINK: INCHIKEY PNJDFZNVNWQTFD-SPCWNREDSA-N
CH$LINK: PUBCHEM CID:14312904

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$FOCUSED_ION: PRECURSOR_M/Z 567.26018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0101910000-a6e86dae9d4eaa2e6a80
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  107.7336 1950 22
  110.1538 2098 24
  110.3397 1940 22
  116.2449 2191 25
  124.1367 2201 25
  129.8698 2186 25
  131.2519 3402 38
  153.2162 1945 22
  165.5261 1950 22
  168.8587 1903 21
  174.8421 1945 22
  177.1114 2601 29
  183.1450 2088 23
  193.1704 2186 25
  196.6009 1935 22
  200.0979 2195 25
  221.1033 2777 31
  246.1431 6052 68
  249.0931 3064 34
  284.1448 2732 31
  318.0815 14096 158
  346.6769 1903 21
  350.1407 8157 91
  352.2127 1940 22
  360.9496 1940 22
  370.3753 1903 21
  419.1358 11404 128
  420.1391 3291 37
  447.1346 8162 92
  448.1346 2926 33
  472.7839 2390 27
  475.1623 89079 999
  476.1677 38881 436
  477.1689 1816 20
  479.1594 22962 258
  480.1596 8660 97
  485.7922 2196 25
  488.0799 1950 22
  492.5010 1945 22
  531.2268 8044 90
  532.2246 2813 32
  549.2330 17952 201
  550.2364 5753 65
//