ACCESSION: MSBNK-MSSJ-MSJ00173
RECORD_TITLE: Leucinostatin Y; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 30 %
DATE: 2020.02.21
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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0w31-0090138232-4764012fbc60c4e3ce99
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  205.6824 1689 50
  222.1486 6419 189
  252.1373 1995 59
  294.0928 1946 57
  347.4624 2506 74
  379.7685 2489 73
  389.8808 1841 54
  416.796 2530 74
  459.5186 2920 86
  474.6061 1909 56
  492.306 1959 58
  546.3532 5295 156
  564.3631 7767 228
  567.3038 2189 64
  601.4313 2366 70
  631.4053 25126 739
  631.5403 2116 62
  632.4089 5103 150
  636.0116 1708 50
  649.4156 19793 582
  650.4199 3192 94
  717.9938 2152 63
  762.4998 14309 421
  763.5031 3584 105
  816.9169 2615 77
  875.5839 9122 268
  876.5847 4246 125
  937.7872 3170 93
  943.4085 4735 139
  960.6349 4961 146
  961.6324 2315 68
  1087.6075 3363 99
  1186.813 2371 70
  1204.8242 33986 999
  1205.8263 15144 445
  1276.4271 3548 104
  1519.0574 3251 96
  1559.5013 4351 128
  1838.0371 2801 82
  1898.4182 6779 199
  1898.5693 2337 69
//