MassBank Record: MSBNK-MSSJ-MSJ00174
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
//