MassBank Record: MSBNK-MSSJ-MSJ00294
ACCESSION: MSBNK-MSSJ-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
//