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MassBank Record: MSJ00294

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

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

ACCESSION: MSJ00294
RECORD_TITLE: Okaramine C; 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$NAME: Okaramine C
CH$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$INSTRUMENT: ACQUITY UPLC H-Class/Xevo TQD (Waters, Milford, USA)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 525.2860
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0571-0302950000-c09c9b5e47c5e1974ae1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  198.5 3885 700
  202.8 83 15
  266.6 184 33
  310.9 189 34
  326.9 218 39
  328.7 366 66
  383.5 944 170
  389.8 1131 204
  401.6 1293 233
  413.3 296 53
  424.0 659 119
  439.7 2498 450
  447.0 411 74
  452.0 499 90
  457.2 558 101
  457.8 4208 758
  469.6 445 80
  507.7 756 136
  525.0 253 46
  525.8 5545 999
//

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