ACCESSION: MSBNK-MSSJ-MSJ00292
RECORD_TITLE: Okaramine B; 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]; 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]; 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$NAME: Okaramine B
CH$COMPOUND_CLASS: Natural product; Indole alkaloid
CH$FORMULA: C₃₃H₃₄N₄O₅
CH$EXACT_MASS: 566.25292
CH$SMILES: CC1C(N2C13[C@@](C([C@]4(N3C(=O)/C/5=C/C6=C(C(/C=C\N5C4=O)(C)C)NC7=CC=CC=C76)O)OC)(C8=CC=CC=C82)O)(C)C
CH$IUPAC: InChI=1S/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18?,27?,31-,32-,33?/m0/s1
CH$LINK: CAS 117332-63-5
CH$LINK: CHEMSPIDER 23326454
CH$LINK: INCHIKEY PNJDFZNVNWQTFD-SPCWNREDSA-N
CH$LINK: PUBCHEM CID:14312904

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$FOCUSED_ION: PRECURSOR_M/Z 567.26018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0221910000-bd1508c63e3292ed89c6
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  106.5 434 9
  146.5 334 7
  157.6 274 6
  158.4 489 10
  160.3 1216 26
  162.3 754 16
  167.6 680 14
  170.9 255 5
  172.5 5518 118
  173.4 223 5
  174.4 175 4
  176.5 4769 102
  182.6 284 6
  188.6 450 10
  193.6 609 13
  194.6 1364 29
  196.2 592 13
  197.4 145 3
  199.2 309 7
  200.5 4784 102
  201.3 731 16
  204.4 114 2
  208.6 100 2
  210.0 49 1
  211.5 479 10
  214.4 402 9
  221.6 2686 57
  222.6 2420 52
  223.6 1412 30
  225.5 384 8
  228.3 68 1
  229.6 392 8
  232.3 184 4
  239.2 146 3
  241.7 72 2
  246.6 1434 31
  249.5 2799 60
  251.5 161 3
  257.4 1380 29
  261.7 273 6
  266.5 263 6
  272.8 318 7
  278.3 49 1
  284.6 297 6
  293.0 305 7
  294.6 900 19
  297.9 316 7
  306.7 1177 25
  307.7 286 6
  318.1 110 2
  322.0 268 6
  322.6 1876 40
  323.4 467 10
  331.1 554 12
  333.5 1271 27
  334.4 2006 43
  349.0 737 16
  349.5 105 2
  350.1 2181 47
  350.7 1881 40
  351.7 360 8
  366.4 424 9
  390.4 627 13
  392.2 78 2
  404.6 927 20
  409.6 259 6
  419.6 2352 50
  421.1 638 14
  421.7 163 3
  423.3 340 7
  429.9 122 3
  431.4 514 11
  432.6 124 3
  434.6 144 3
  436.7 441 9
  445.3 482 10
  446.8 125 3
  447.4 2821 60
  448.7 138 3
  450.0 345 7
  451.0 107 2
  451.7 266 6
  455.7 77 2
  456.6 260 6
  460.4 390 8
  461.4 616 13
  474.3 1610 34
  475.6 46850 999
  476.1 1631 35
  477.7 327 7
  478.3 297 6
  479.0 142 3
  479.5 15370 328
  491.4 573 12
  496.0 124 3
  497.4 569 12
  499.7 1073 23
  500.4 184 4
  517.4 486 10
  531.5 5417 116
  532.2 724 15
  549.0 326 7
  549.6 2267 48
//