ACCESSION: MSBNK-MSSJ-MSJ00295
RECORD_TITLE: Okaramine C; ESI-QQ; MS2; POSITIVE; [M+H]+ CID; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-000t-0932000000-f1bd71356728ac1a88a1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  129.0 413 30
  130.5 10180 732
  132.5 832 60
  144.4 1399 101
  154.6 74 5
  156.5 508 37
  158.2 547 39
  160.7 474 34
  170.1 522 38
  170.6 345 25
  171.7 309 22
  196.6 925 66
  198.6 13900 999
  202.7 626 45
  209.7 449 32
  211.3 687 49
  214.6 1341 96
  226.5 1141 82
  227.7 287 21
  238.9 743 53
  242.2 61 4
  243.7 306 22
  254.4 122 9
  255.3 442 32
  256.8 655 47
  258.6 900 65
  259.8 555 40
  266.8 627 45
  268.4 395 28
  270.7 750 54
  276.0 87 6
  287.3 82 6
  296.1 536 39
  308.5 318 23
  309.6 281 20
  310.4 1269 91
  316.6 381 27
  323.0 106 8
  326.6 1020 73
  340.5 68 5
  343.6 297 21
  346.0 208 15
  347.6 237 17
  353.5 335 24
  371.6 683 49
  373.7 391 28
  382.5 108 8
  383.6 1519 109
  384.4 679 49
  389.6 465 33
  401.7 517 37
  439.9 955 69
  451.4 323 23
  457.8 402 29
  469.3 593 43
  507.6 406 29
//