MassBank Record: MSBNK-MSSJ-MSJ00289
ACCESSION: MSBNK-MSSJ-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
//
system version 2.2.6-SNAPSHOT