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MassBank Record: MSJ00289

Okaramine A; ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 30 eV

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

ACCESSION: MSJ00289
RECORD_TITLE: Okaramine A; 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$NAME: Okaramine A
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-01p9-0686900000-7abda42c8dc056b075da
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  108.4 164 10
  122.2 392 25
  130.3 3800 239
  134.4 915 58
  144.6 371 23
  151.7 605 38
  155.2 965 61
  157.3 971 61
  167.5 890 56
  168.2 302 19
  170.3 310 19
  173.2 344 22
  182.7 1768 111
  183.5 578 36
  189.7 173 11
  194.8 599 38
  195.4 987 62
  196.5 814 51
  198.3 603 38
  208.5 963 61
  222.6 475 30
  223.3 840 53
  225.5 2059 129
  234.4 603 38
  238.5 631 40
  249.2 298 19
  250.6 256 16
  251.8 1181 74
  252.5 449 28
  263.5 656 41
  264.5 9204 579
  276.6 663 42
  279.7 297 19
  280.8 302 19
  292.9 889 56
  293.7 260 16
  294.5 212 13
  303.5 230 14
  304.6 766 48
  305.8 757 48
  308.2 1936 122
  308.8 318 20
  319.2 262 16
  320.6 1862 117
  321.3 499 31
  360.5 1629 102
  368.8 682 43
  369.5 6321 397
  370.1 299 19
  379.3 130 8
  390.4 192 12
  397.0 44 3
  397.5 304 19
  402.0 205 13
  407.3 693 44
  407.8 264 17
  408.4 237 15
  434.2 283 18
  434.9 832 52
  435.6 15890 999
  447.4 805 51
  451.9 452 28
  453.4 1626 102
  465.8 643 40
  503.8 462 29
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