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MassBank Record: MSJ00288

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

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

ACCESSION: MSJ00288
RECORD_TITLE: Okaramine A; 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]; 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$INSTRUMENT: ACQUITY UPLC H-Class/Xevo TQD (Waters, Milford, USA)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 521.25470
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0000910000-76ab673dea6ccaca3818
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  144.0 38 1
  175.7 765 24
  225.6 303 10
  306.6 377 12
  397.7 3317 106
  425.3 127 4
  428.4 823 26
  435.6 2016 64
  450.5 518 17
  451.6 753 24
  452.6 204 7
  453.6 31320 999
  465.7 2489 79
  504.0 1138 36
  521.3 398 13
  522.0 6245 199
//

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