ACCESSION: MSBNK-MSSJ-MSJ00176
RECORD_TITLE: Leucinostatin Y; ESI-ITFT; MS2; NEGATIVE; [M-H]-; CE 75 %
DATE: 2020.02.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1203.7609

PK$SPLASH: splash10-052f-2401339000-8fe4ea948796c17dc3c1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  88.0406 96690 273
  112.0404 32827 93
  142.0507 81336 229
  159.0773 85232 240
  168.1141 10939 31
  205.7064 15468 44
  329.1825 140994 397
  330.1859 13280 37
  347.2873 12781 36
  353.219 26720 75
  379.577 13650 38
  416.5865 15374 43
  435.2613 13680 39
  436.2632 12007 34
  442.2665 294638 830
  443.27 75286 212
  459.2875 15194 43
  466.302 16596 47
  508.9042 18121 51
  520.3134 21642 61
  554.3682 11981 34
  555.3508 191972 541
  556.3545 65405 184
  565.3362 22636 64
  567.0201 13279 37
  574.3612 11336 32
  590.3702 10847 31
  608.3774 234208 660
  609.3807 72558 205
  635.6888 19018 54
  640.4033 354421 999
  641.4065 111326 314
  642.4093 17013 48
  683.1206 10564 30
  697.4246 150787 425
  698.4283 58601 165
  717.6355 14857 42
  816.5078 16418 46
  899.5577 14653 41
  937.3174 21375 60
  942.817 13755 39
  942.8842 25045 71
  1059.6438 92497 261
  1060.6467 62259 175
  1061.6536 31848 90
  1087.063 16431 46
  1113.6938 41955 118
  1114.6941 42084 119
  1115.6987 14400 41
  1131.7015 72620 205
  1132.7045 65405 184
  1133.7046 22550 64
//