MassBank Record: MSJ00018



 VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00018
RECORD_TITLE: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS2; [M+H]+
DATE: 2016.01.19 (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 14818845 CH$LINK: INCHIKEY FTEIMYUBKWFJIG-UHFFFAOYSA-N
AC$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 //