MassBank Record: JEL00019



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

ACCESSION: JEL00019
RECORD_TITLE: Bovine beta-casein monophosphopeptide; 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$NAME: Bovine beta-casein monophosphopeptide CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C81H125N22O39P CH$EXACT_MASS: 2060.82119 CH$SMILES: O=C(NC(C(=O)NC(CCC(O)=O)C(NC(CC(O)=O)C(NC(C(NC(CC(C)C)C(NC(C(NC(CC(O)=O)C(NC(CCCCN)C(O)=O)=O)=O)CCC(N)=O)=O)=O)CCC(O)=O)=O)=O)C(C)O)C(NC(C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(C(CCC(O)=O)NC(C(NC(C(CCC(N)=O)NC(C(Cc(c1)cccc1)N)=O)=O)COP(O)(O)=O)=O)=O)CCC(O)=O)=O)CCC(N)=O CH$IUPAC: InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141) CH$LINK: INCHIKEY BECPQYXYKAMYBN-UHFFFAOYSA-N
AC$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 2061.82847
PK$SPLASH: splash10-0w29-5932210003-73e3991dcc46e901d78d PK$NUM_PEAK: 181 PK$PEAK: m/z int. rel.int. 18.01507 159741 13 28.08918 344739 28 30.0093 598114 48 41.12395 380254 30 42.06216 360189 29 43.06817 313145 25 43.9907 596936 48 55.00717 734105 59 56.02153 1114292 89 57.0387 203095 16 58.9744 216771 17 69.00236 235676 19 69.9744 581995 47 71.96797 206882 17 73.98307 1038656 83 83.00881 754893 60 83.9736 8846342 708 84.94702 562243 45 85.98461 4430016 354 87.95843 673777 54 96.98132 214195 17 100.96196 12304109 984 101.95479 6237884 499 103.00796 207909 17 110.01105 211913 17 110.97962 251728 20 111.96798 342400 27 113.0136 247271 20 113.9648 334584 27 119.98837 6890320 551 128.01785 369361 30 128.99274 1388416 111 129.99486 545861 44 130.98674 716407 57 138.00501 297322 24 139.0117 333848 27 139.99096 531024 42 146.0069 546997 44 146.99504 736845 59 152.98941 476059 38 155.00485 431010 34 156.00885 381071 30 157.01104 362574 29 165.02542 1066911 85 167.0234 582718 47 168.02394 252555 20 169.02269 217626 17 170.03642 311232 25 171.02033 435756 35 181.02831 460691 37 183.03611 670018 54 184.03579 475667 38 185.04265 564584 45 186.01748 397555 32 195.04501 476758 38 197.0876 348388 28 198.06232 843572 67 199.05235 896798 72 202.05894 291914 23 203.07851 396611 32 211.07479 297324 24 212.08961 581336 46 213.08274 518673 41 214.09359 201171 16 215.09979 321566 26 216.08685 265467 21 217.10174 470438 38 225.09643 336897 27 227.05701 507151 41 229.09565 286070 23 230.10192 401417 32 231.12312 645031 52 238.21906 216522 17 240.10955 1747788 140 241.09554 358623 29 242.12708 330598 26 244.13114 303216 24 245.10166 1163504 93 257.12303 1097608 88 258.13892 509458 41 259.07709 400161 32 262.16771 1046210 84 276.16184 1016317 81 282.15981 1266560 101 295.2323 249063 20 296.1442 651982 52 297.09736 310895 25 299.21413 553990 44 300.15644 340126 27 310.16915 944780 76 312.18311 274050 22 316.20665 568146 45 323.19662 424058 34 324.19325 314217 25 327.26479 476412 38 328.17139 854147 68 340.21287 292837 23 341.20932 460829 37 345.25938 1076125 86 346.21233 796787 64 351.15464 540070 43 356.16029 218032 17 358.25074 252470 20 368.22894 319785 26 369.17216 296435 24 372.15764 681205 54 373.22111 1243813 99 374.14311 568861 46 385.24719 269161 22 390.29325 690551 55 407.21963 200846 16 421.18038 240293 19 425.12281 205034 16 426.13373 301187 24 438.14413 410578 33 439.15663 508906 41 443.18266 667705 53 444.25477 894446 72 446.19089 730065 58 452.1767 274183 22 456.19426 1195870 96 457.15942 445274 36 468.21623 210174 17 469.15974 213229 17 473.17808 492715 39 474.28013 580620 46 475.20165 379917 30 486.31672 213964 17 503.36828 573091 46 512.218 207406 17 529.32469 312923 25 554.31598 307798 25 557.37815 1807757 145 620.11928 335080 27 632.38071 452661 36 673.18647 338371 27 686.43103 478076 38 701.23915 824230 66 718.07952 225397 18 731.12779 1202776 96 747.55242 970840 78 801.32443 1004056 80 804.27705 407553 33 859.2413 1107340 89 876.40697 1742446 139 902.5134 662050 53 931.55149 567445 45 944.56371 651236 52 957.45811 739898 59 960.52958 984229 79 975.55158 521958 42 977.60078 879424 70 985.6151 703562 56 987.53091 506218 40 1000.49089 220929 18 1031.66577 1505857 120 1085.62208 441079 35 1088.50777 843831 67 1105.49616 1337005 107 1131.62104 311802 25 1159.7305 1945393 156 1233.53815 1148390 92 1259.7759 327948 26 1287.80584 2017283 161 1315.68031 410022 33 1332.7672 363260 29 1361.81817 695449 56 1387.86144 386837 31 1402.74962 497033 40 1416.0032 1923574 154 1430.78542 611980 49 1490.89627 499715 40 1516.95819 320312 26 1531.72472 280118 22 1544.94431 1578258 126 1559.84777 466022 37 1619.94966 641365 51 1673.80449 786126 63 1711.74929 548490 44 1714.76776 1202428 96 1963.16154 12489557 999 //