ACCESSION: MSBNK-MSSJ-MSJ00018
RECORD_TITLE: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_10 MS2 data
COMMENT: [MS1] MSJ00017

CH$NAME: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS
CH$COMPOUND_CLASS: Natural Product; Peptides
CH$FORMULA: C₄₂H₇₁N₁₁O₁₂
CH$EXACT_MASS: 921.52837
CH$SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)C)N
CH$IUPAC: InChI=1S/C42H71N11O12/c1-21(2)17-28(49-36(58)29(18-25-19-45-20-46-25)50-39(61)32(44)22(3)4)37(59)52-34(24(7)54)41(63)53-16-10-12-30(53)38(60)51-33(23(5)6)40(62)47-26(13-14-31(55)56)35(57)48-27(42(64)65)11-8-9-15-43/h19-24,26-30,32-34,54H,8-18,43-44H2,1-7H3,(H,45,46)(H,47,62)(H,48,57)(H,49,58)(H,50,61)(H,51,60)(H,52,59)(H,55,56)(H,64,65)
CH$LINK: CHEMSPIDER 11455640
CH$LINK: PUBCHEM CID:14818845
CH$LINK: INCHIKEY FTEIMYUBKWFJIG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90904149

AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 922.53670
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fk9-0144921001-89d8c064db8220597441
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  66.21534 2194 2
  70.06511 902 1
  71.08548 2231 3
  72.08076 1019 1
  84.0808 3540 4
  86.09646 2520 3
  106.00953 1054 1
  110.07132 30327 34
  113.1325 3627 4
  129.10225 12492 14
  130.08624 2093 2
  138.06615 2716 3
  147.11276 11132 13
  149.02326 35954 40
  164.1181 2983 3
  166.06103 55367 62
  167.03378 7006 8
  167.06435 1820 2
  169.13347 30416 34
  170.13675 1059 1
  171.11272 5162 6
  181.09714 2998 3
  193.14476 3511 4
  197.12849 47976 54
  198.13178 2885 3
  199.1077 11123 13
  209.09205 8768 10
  209.13968 31323 35
  210.14302 1449 2
  215.13896 20377 23
  220.10799 59903 67
  221.11129 4039 5
  223.15528 3693 4
  229.11817 2219 2
  237.13468 455132 512
  238.13777 28886 32
  240.13408 21709 24
  241.13742 983 1
  251.15014 24938 28
  252.15339 1527 2
  258.14473 68968 78
  259.14795 4839 5
  261.13447 4906 6
  261.14836 4189 5
  273.6297 2117 2
  276.15538 158700 179
  277.15859 11295 13
  279.14512 7381 8
  279.15901 28334 32
  280.16547 8430 9
  290.16109 12715 14
  293.1608 1580 2
  294.18118 14286 16
  298.17608 23484 26
  299.17945 1570 2
  308.16048 2667 3
  308.17173 3092 3
  308.20804 2305 3
  312.19176 10448 12
  316.1768 4630 5
  322.22377 4284 5
  324.20308 1769 2
  326.17104 107269 121
  327.17441 11105 12
  332.20811 11729 13
  334.18737 20816 23
  335.19072 1857 2
  336.16667 21595 24
  337.17002 1593 2
  338.18231 5559 6
  343.19746 1202 1
  344.18146 22356 25
  345.18481 1897 2
  350.21866 376560 424
  351.22211 44911 51
  352.19791 63234 71
  353.20149 7209 8
  357.21331 1794 2
  362.18229 17670 20
  363.18577 1494 2
  375.22375 32283 36
  376.22737 3483 4
  379.24518 1221 1
  380.19285 139834 157
  381.19641 17070 19
  383.19249 2473 3
  383.26525 4620 5
  385.20813 5864 7
  390.21117 4300 5
  390.25425 6845 8
  390.72589 4988 6
  392.24475 1648 2
  393.24961 4408 5
  399.22356 4488 5
  405.26069 14148 16
  406.24478 15907 18
  406.26421 1416 2
  407.23989 28561 32
  407.27624 3254 4
  408.24368 3683 4
  409.01885 2304 3
  409.17354 859 1
  409.20782 3395 4
  411.26001 8737 10
  415.2451 1074 1
  416.22916 1669 2
  423.27133 21243 24
  424.27512 2833 3
  426.85227 6110 7
  427.21861 37025 42
  428.22243 5169 6
  433.21924 15309 17
  433.25571 105672 119
  434.22291 1671 2
  434.24095 930 1
  434.25936 16524 19
  437.20291 1348 2
  445.2293 8168 9
  449.25056 1062 1
  451.26646 407273 458
  452.26995 60276 68
  454.26596 39206 44
  455.26965 5837 7
  459.23497 4151 5
  463.91061 2227 3
  472.27646 887938 999
  473.28004 140090 158
  474.2825 1582 2
  477.24539 8126 9
  480.63105 871 1
  491.00142 2772 3
  502.31314 1292 1
  504.29286 7527 8
  505.3121 2286 3
  520.32436 1733 2
  522.29209 7929 9
  529.29789 21948 25
  530.30974 7826 9
  531.31231 1258 1
  534.30364 1027 1
  537.30352 965 1
  540.30278 11194 13
  541.30607 1865 2
  546.33985 1017 1
  548.31903 20917 24
  549.32275 3993 4
  555.31348 39270 44
  556.31701 7491 8
  562.29866 1004 1
  573.32409 233716 263
  574.32759 46758 53
  583.30845 10920 12
  584.31195 1910 2
  601.38184 1721 2
  603.36139 1719 2
  619.39253 8731 10
  620.39621 1848 2
  629.37688 11673 13
  630.3804 2817 3
  642.38189 6416 7
  643.13653 1351 2
  643.38543 848 1
  647.3873 42113 47
  648.3907 11295 13
  650.38714 2203 2
  650.67733 1533 2
  662.2437 1084 1
  668.03096 1353 2
  668.3976 33928 38
  669.40111 8790 10
  675.38255 1019 1
  677.36166 5730 6
  686.408 83471 94
  687.41147 23193 26
  707.0419 2133 2
  732.40375 1151 1
  748.43475 4935 6
  749.43725 879 1
  758.41915 8489 10
  759.4227 2453 3
  776.42976 31356 35
  777.43307 10394 12
  794.44017 7794 9
  795.44322 1976 2
  805.45627 4949 6
  806.45881 933 1
  823.4671 16353 18
  824.47026 5341 6
  878.50894 4550 5
  879.51187 1075 1
  886.51384 1257 1
  904.52459 28089 32
  905.52773 12138 14
  922.53499 140794 158
  923.53809 61359 69
  924.54081 1158 1
//