ACCESSION: MSBNK-MSSJ-MSJ00172
RECORD_TITLE: Leucinostatin A; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 40 %
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: Correct chemical structure of Leucinostatin A was recently reported: Abe et. al. "Catalytic Asymmetric Total Synthesis and Stereochemical Revision of Leucinostatin A: A Modulator of Tumor-Stroma Interaction", Chemistry A European Journal, 23, 11792-11796 (2017). DOI:10.1002/chem.201703239.
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$NAME: Leucinostatin A
CH$COMPOUND_CLASS: Natural product; modulator of tumor-stroma interaction
CH$FORMULA: C₆₂H₁₁₁N₁₁O₁₃
CH$EXACT_MASS: 1217.8362
CH$SMILES: CN(C)C[C@H](C)NC(=O)CCNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C[C@H](C)C[C@@H](O)CC(=O)CC)NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)[C@H](O)C(C)C
CH$IUPAC: InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39+,40-,41-,43+,44-,45-,46-,47-,50-,51+/m0/s1
CH$LINK: INCHIKEY FOAIGCPESMNWQP-FGFJWYLSSA-N
CH$LINK: PUBCHEM CID:146035608

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1218.8435

PK$SPLASH: splash10-00ed-0590386000-bfaa9bf5710bdf7aa5b1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  111.0802 61.76 32
  112.0754 33.78 17
  129.102 31.35 16
  157.1334 32.68 17
  174.16 83.99 43
  194.1539 1071.41 552
  195.1572 92.94 48
  199.144 17.77 9
  214.155 15.25 8
  215.1391 32.1 17
  222.1488 1939.21 999
  223.1521 183.42 94
  312.228 36.33 19
  325.2122 12.91 7
  328.2229 49.3 25
  344.2656 37.49 19
  417.2745 82.74 43
  418.278 18.75 10
  435.2851 327.28 169
  436.2885 63.91 33
  441.3067 16.6 9
  457.3493 24.8 13
  474.2958 21.98 11
  492.3065 205.79 106
  493.31 47.9 25
  518.3586 39.33 20
  528.343 74.73 38
  529.3461 16.77 9
  536.3691 21 11
  546.3535 929.93 479
  547.3568 264.48 136
  559.3486 22.19 11
  564.3638 449.29 231
  565.3672 121.53 63
  577.3591 51.57 27
  578.363 14.73 8
  603.4111 63.53 33
  604.4149 16.97 9
  613.3956 36.85 19
  614.3989 12.94 7
  631.4063 947.02 488
  632.4094 321.08 165
  649.4166 178.03 92
  650.42 56.67 29
  744.4896 34.8 18
  745.4938 14.25 7
  762.5009 40.16 21
  763.5039 14.82 8
//