MassBank Record: MSJ00170

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Leucinostatin A; ESI-ITFT; MS2; POSITIVE; [M+H]+; CE 30 %

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

ACCESSION: MSJ00170
RECORD_TITLE: Leucinostatin A; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0159-0170029321-24b4bbfa023efdcff8c4
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  157.1335 14.53 12
  174.1601 136.48 117
  194.1541 76.72 66
  222.1491 38.83 33
  344.2658 41.98 36
  435.2856 128.7 111
  436.289 30.99 27
  441.3073 17.5 15
  457.3499 49.92 43
  492.3071 62.12 53
  493.3105 14.81 13
  526.3602 28.3 24
  536.3698 11.3 10
  546.3541 231.16 199
  547.3575 78.45 67
  564.3646 283.68 244
  565.3679 85.49 74
  566.3715 11.14 10
  570.4339 25.09 22
  577.3598 64.67 56
  578.3638 20.07 17
  613.3963 17.27 15
  631.4072 1062.36 914
  632.4101 398.82 343
  633.4131 60.42 52
  649.4175 849.76 731
  650.4205 341.26 294
  651.4234 49.49 43
  690.4441 12.25 11
  744.4909 40.41 35
  745.4948 18.1 16
  762.5016 583.67 502
  763.5046 268.87 231
  764.5079 52.47 45
  857.5751 25.43 22
  858.5778 13.27 11
  875.5854 385.1 331
  876.5886 201.02 173
  877.5919 48.71 42
  960.6379 241.59 208
  961.6409 149.87 129
  962.6443 39.09 34
  1045.6909 33.05 28
  1046.694 21.88 19
  1146.786 60.92 52
  1147.7892 42.02 36
  1148.7919 13.85 12
  1173.7855 45.48 39
  1174.7893 34.35 30
  1175.7922 11.07 10
  1218.843 1161.33 999
  1219.8455 897.63 772
  1220.8478 371.86 320
//