ACCESSION: MSBNK-MSSJ-MSJ00174
RECORD_TITLE: Leucinostatin Y; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 35 %
DATE: 2019.11.28
AUTHORS: Ryuichi Sawa, Institute of Microbial Chemistry, Shinagawa, Tokyo, 141-0021, Japan.
LICENSE: CC BY
COPYRIGHT: Ryuichi Sawa, Institute of Microbial Chemistry, Shinagawa, Tokyo, 141-0021, Japan.
PUBLICATION: I. Momose, T. Onodera, H. Doi, H. Adachi, M. Iijima, Y. Yamazaki, R. Sawa, Y. Kubota, M. Igarashi and M. Kawada, J. Nat. Prod. 82(5), 1120-1127 (2019). doi.org/10.1021/acs.jnatprod.8b00839.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Leucinostatin Y
CH$COMPOUND_CLASS: Natural product; modulator of tumor-stroma interaction
CH$FORMULA: C₆₀H₁₀₄N₁₀O₁₅
CH$EXACT_MASS: 1204.7682
CH$SMILES: O=C(O)C(C)NC(=O)CCNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)CC(O)CC(=O)CC)NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/C(C)CC)C(O)C(C)C
CH$IUPAC: InChI=1S/C60H104N10O15/c1-19-35(9)21-22-46(74)70-31-37(11)29-44(70)52(79)64-43(28-36(10)27-40(72)30-39(71)20-2)50(77)66-47(48(75)34(7)8)53(80)68-59(15,16)56(84)65-41(25-32(3)4)49(76)63-42(26-33(5)6)51(78)67-60(17,18)57(85)69-58(13,14)55(83)61-24-23-45(73)62-38(12)54(81)82/h21-22,32-38,40-44,47-48,72,75H,19-20,23-31H2,1-18H3,(H,61,83)(H,62,73)(H,63,76)(H,64,79)(H,65,84)(H,66,77)(H,67,78)(H,68,80)(H,69,85)(H,81,82)/b22-21+/t35?,36?,37-,38?,40?,41-,42-,43-,44-,47-,48?/m0/s1
CH$LINK: INCHIKEY RNNIWZPLXMQCIS-RSHGAMSMSA-N

AC$INSTRUMENT: LTQ Orbitrap XL hybrid iontrap-Orbitrap (Thermo Fisher Scientific, San Jose, CA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1205.7755

PK$SPLASH: splash10-008a-0140159000-726c780a49ea40a63024
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  194.1537 13052 234
  222.1485 42523 763
  435.2846 9787 176
  492.306 5759 103
  546.3525 27931 501
  547.3571 3983 72
  564.363 16881 303
  577.3583 4202 75
  601.4298 4499 81
  631.405 55650 999
  632.4084 9910 178
  649.4156 22201 399
  650.4198 5712 103
  717.9593 2960 53
  762.5 7746 139
  937.7406 3259 58
  943.3672 4369 78
  1087.5588 3136 56
  1276.3643 2862 51
  1559.4307 3129 56
  1898.389 6392 115
//