MassBank Record: JEL00035



 Bradykinin fragment 2-9; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00035
RECORD_TITLE: Bradykinin fragment 2-9; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Bradykinin fragment 2-9 CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C44H61N11O10 CH$EXACT_MASS: 903.46029 CH$SMILES: N(C5)(C(CC5)C(NC(Cc(c4)cccc4)C(NC(C(O)=O)CCCNC(N)=N)=O)=O)C(=O)C(CO)NC(=O)C(NC(CNC(C(C2)N(C(C(C3)NCC3)=O)CC2)=O)=O)Cc(c1)cccc1 CH$IUPAC: InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1 CH$LINK: INCHIKEY ZZHVXIPXTCBVBE-POFDKVPJSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 904.46756
PK$SPLASH: splash10-00di-9412200130-7ce4d7a392c385c1e440 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 28.03304 246402 32 29.99903 172436 23 40.95566 100826 13 41.10847 111241 15 42.97423 266566 35 43.10934 282325 37 44.04263 332322 43 55.02516 196283 26 59.04106 702221 92 60.04888 609889 80 68.06213 238996 31 69.01384 113120 15 70.05308 7650586 999 72.02919 215069 28 73.05987 567808 74 86.07664 403115 53 87.08048 1349614 176 91.02451 105419 14 91.19753 77744 10 96.06134 84387 11 98.08315 301631 39 100.10261 564015 74 101.11696 99743 13 103.09007 95825 13 112.09538 447186 58 114.09698 132885 17 115.04007 81223 11 116.05431 131909 17 118.07707 91267 12 120.1102 1615837 211 124.12034 204110 27 125.08985 175285 23 126.07949 170718 22 127.11052 218438 29 130.13574 298083 39 131.11374 232397 30 146.13804 93514 12 152.15294 86667 11 153.09063 120149 16 155.12596 543249 71 157.13203 147518 19 158.13106 127034 17 159.16083 240072 31 165.09722 110735 14 167.13695 232978 30 174.19297 153223 20 175.15916 424398 55 177.15494 116165 15 183.07748 108062 14 185.1332 161941 21 195.0245 74396 10 201.15045 279488 36 215.11692 203059 27 217.13852 204097 27 229.1703 71613 9 230.15949 556403 73 252.15995 146814 19 274.12063 129632 17 276.09274 77466 10 302.1441 191862 25 305.17553 233213 30 306.16514 334401 44 320.21154 177715 23 327.11833 96216 13 348.20276 523809 68 363.03892 125148 16 371.19393 455911 60 372.27058 70448 9 376.17951 813189 106 389.10066 95526 12 399.1995 116031 15 402.21614 242869 32 417.234 1317388 172 419.20259 666900 87 445.26746 99314 13 458.27931 152395 20 473.26028 782076 102 474.19493 424154 55 486.07742 208835 27 489.15017 243315 32 490.21756 325689 43 504.19388 94228 12 506.27777 230814 30 555.26846 172291 22 561.24089 505292 66 620.34935 89268 12 626.30243 82023 11 636.24727 102811 13 637.30106 141344 18 651.25205 390924 51 653.12509 94654 12 679.37047 268021 35 694.34299 88779 12 702.27665 425295 56 708.33734 85202 11 710.21023 329503 43 730.27544 106651 14 736.26344 332512 43 748.22816 338032 44 764.32302 608967 80 773.28121 258389 34 779.2126 74885 10 805.34762 549092 72 807.26036 715919 93 817.25746 138712 18 831.22431 122984 16 833.26509 82576 11 852.196 146135 19 859.35718 405680 53 874.24389 553574 72 886.13504 675949 88 887.12649 2295735 300 //