ACCESSION: MSBNK-MSSJ-MSJ00177
RECORD_TITLE: Leucinostatin Y; ESI-ITFT; MS2; NEGATIVE; [M-H]-; CE 85 %
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$LINK: INCHIKEY RNNIWZPLXMQCIS-RSHGAMSMSA-N
CH$LINK: PUBCHEM CID:146035650

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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-052f-2503549000-2d389005bc7adff651cb
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  85.0297 57010 75
  88.0406 324755 430
  98.0613 78790 104
  111.0564 61906 82
  112.0404 155363 206
  142.0508 451462 597
  143.0541 22885 30
  159.0773 297667 394
  168.1141 57750 76
  186.1246 26940 36
  281.1979 109131 144
  299.2081 61366 81
  325.1881 26096 35
  329.1825 420099 556
  330.1857 67512 89
  335.2084 22750 30
  353.2188 91676 121
  392.2299 26881 36
  394.2817 51133 68
  410.2404 37567 50
  412.2916 40391 53
  435.2611 35465 47
  442.2669 754987 999
  443.2703 148453 196
  466.3037 58100 77
  479.3353 34307 45
  497.3452 36929 49
  520.3147 33764 45
  523.3244 39526 52
  536.3566 26344 35
  554.3677 66168 88
  555.3511 399876 529
  556.3548 150740 199
  557.3594 25995 34
  565.3358 49754 66
  574.3585 23919 32
  590.3673 57153 76
  591.3707 26102 35
  608.3776 383120 507
  609.3807 142498 189
  640.4035 652684 864
  641.4066 254088 336
  642.4097 27794 37
  697.4248 327094 433
  698.4277 138319 183
  699.4321 23552 31
  942.8334 31808 42
  1059.6445 66918 89
  1060.6473 58248 77
  1113.6927 34859 46
  1114.6935 26002 34
//