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MassBank Record: MSBNK-MSSJ-MSJ00291

Okaramine B; ESI-QQ; MS2; POSITIVE; [M+H]+: CID; 15 eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00291
RECORD_TITLE: Okaramine B; ESI-QQ; MS2; POSITIVE; [M+H]+: CID; 15 eV
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$INSTRUMENT: ACQUITY UPLC H-Class/Xevo TQD (Waters, Milford, USA)
AC$INSTRUMENT_TYPE: ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014j-0000290000-4ff12663aa280e5376f9
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  172.6 3533 103
  176.6 434 13
  181.4 1097 32
  200.8 558 16
  223.7 48 1
  239.4 43 1
  246.2 382 11
  246.8 2854 84
  257.1 567 17
  334.2 194 6
  348.6 480 14
  351.0 796 23
  410.6 59 2
  415.4 151 4
  419.2 80 2
  464.2 63 2
  479.8 1601 47
  497.1 1229 36
  497.7 13250 388
  517.9 317 9
  531.0 297 9
  531.7 10210 299
  548.9 231 7
  549.7 11500 337
  566.0 37 1
  567.0 630 18
  567.7 34120 999
  568.3 295 9
//

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