MassBank Record: MSJ00171

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Leucinostatin A; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 35 %

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00171
RECORD_TITLE: Leucinostatin A; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 35 %
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001j-0130259100-ff90516cb5ebaed43d1f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  111.0802 21.01 10
  129.1021 24.9 11
  157.1334 40.83 19
  174.1599 156.2 71
  194.1539 433.54 198
  195.1572 30.16 14
  222.1488 1307.93 598
  223.1521 107.13 49
  312.2281 33.67 15
  328.223 35.13 16
  344.2654 68.67 31
  397.2806 22.15 10
  417.2746 65.18 30
  435.2851 420.78 192
  436.2887 70.98 32
  441.3071 42.11 19
  457.3492 70.88 32
  492.3064 240.72 110
  493.3104 41.38 19
  518.3586 37.56 17
  526.3597 25.56 12
  528.343 53.43 24
  536.3692 35.57 16
  546.3535 958 438
  547.3569 226.03 103
  559.3486 33.34 15
  564.3638 674.08 308
  565.3674 154.29 70
  570.4331 30.96 14
  577.3591 130.28 60
  578.3629 26.72 12
  603.4114 37.34 17
  613.3958 53.36 24
  631.4063 2186.57 999
  632.4094 601.34 275
  649.4166 955.46 437
  650.4199 284.78 130
  690.4429 26.39 12
  744.49 87.2 40
  745.4938 25.92 12
  762.5007 450.17 206
  763.5039 163.12 75
  857.5736 35.69 16
  875.5845 148.08 68
  876.5882 54.48 25
  960.637 52.51 24
  961.6404 20.9 10
  1218.8417 144.97 66
  1219.845 100.44 46
//