ACCESSION: MSBNK-MSSJ-MSJ00175
RECORD_TITLE: Leucinostatin Y; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 40 %
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00dj-0391264011-d44f0b61a416ecc34526
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  109.3384 1282 30
  111.0804 1079 25
  127.2837 1135 26
  194.1538 21377 495
  203.2277 1607 37
  204.2195 1663 39
  205.6669 1653 38
  218.5458 1534 36
  222.1487 43109 999
  223.1519 2527 59
  234.4358 1426 33
  252.123 1292 30
  271.8901 1981 46
  294.0763 1495 35
  312.226 1082 25
  319.0922 1830 42
  347.4421 2169 50
  379.7457 2523 58
  389.8416 1271 29
  416.7725 2708 63
  417.2748 1172 27
  435.285 4832 112
  459.4929 2814 65
  474.591 1879 44
  492.3068 3833 89
  509.1334 2180 51
  516.3793 2601 60
  528.3419 1226 28
  546.353 16040 372
  547.357 4248 98
  564.3631 7941 184
  565.3655 1204 28
  567.2732 2030 47
  601.4321 1348 31
  603.4097 1301 30
  631.4056 18894 438
  631.4792 1531 35
  632.4086 3133 73
  635.9744 1725 40
  649.4156 3435 80
  683.4112 1200 28
  717.9541 2040 47
  812.9095 1071 25
  816.8724 1916 44
  937.7357 2211 51
  943.3185 3470 80
  955.1982 1162 27
  1063.6261 1247 29
  1087.5476 3487 81
  1276.3579 3239 75
  1518.9636 2882 67
  1559.3448 3572 83
  1837.9482 1906 44
  1847.4856 1064 25
  1898.3524 6154 143
//