MassBank Record: MT000043



 ADSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z: 769.0; [M+2H]2+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000043
RECORD_TITLE: ADSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z: 769.0; [M+2H]2+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: ADSGEGDFXAEGGGVR CH$COMPOUND_CLASS: Natural Product; Peptide CH$FORMULA: C63H97N19O26 CH$EXACT_MASS: 1535.68521 CH$SMILES: C(NC(=O)CNC(C(NC(C(CC(O)=O)NC(C(C)N)=O)=O)CO)=O)(CCC(O)=O)C(NCC(NC(C(NC(Cc(c1)cccc1)C(=O)NC(C(=O)NC(C)C(NC(C(=O)NCC(=O)NCC(=O)NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)CCC(O)=O)=O)CC(C)C)=O)CC(O)=O)=O)=O CH$IUPAC: InChI=1S/C63H97N19O26/c1-29(2)19-37(57(102)73-32(6)53(98)76-35(15-17-48(91)92)55(100)70-24-43(85)68-23-42(84)69-25-46(88)82-51(30(3)4)61(106)77-36(62(107)108)13-10-18-67-63(65)66)79-58(103)38(20-33-11-8-7-9-12-33)80-59(104)39(21-49(93)94)75-45(87)27-71-54(99)34(14-16-47(89)90)74-44(86)26-72-56(101)41(28-83)81-60(105)40(22-50(95)96)78-52(97)31(5)64/h7-9,11-12,29-32,34-41,51,83H,10,13-28,64H2,1-6H3,(H,68,85)(H,69,84)(H,70,100)(H,71,99)(H,72,101)(H,73,102)(H,74,86)(H,75,87)(H,76,98)(H,77,106)(H,78,97)(H,79,103)(H,80,104)(H,81,105)(H,82,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)(H4,65,66,67) CH$LINK: CAS 1026094-80-3 25422-31-5 CH$LINK: CHEMSPIDER 14654187 CH$LINK: INCHIKEY JWICNZAGYSIBAR-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 769.0 MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0002-5012449434-1adb38443ed5d6d78401 PK$NUM_PEAK: 832 PK$PEAK: m/z int. rel.int. 224.1 0.2 2 225.2 0.2 2 226.2 0.2 2 235.1 0.2 2 238.2 0.4 4 239.2 0.3 3 240.1 0.2 2 241.0 0.2 2 241.5 0.2 2 242.1 0.3 3 243.2 0.2 2 244.2 0.3 3 245.2 0.3 3 246.1 0.2 2 250.1 0.2 2 251.1 0.2 2 252.0 0.2 2 253.1 0.2 2 254.1 0.2 2 256.2 1.1 11 257.2 0.5 5 258.2 0.6 6 259.2 0.2 2 260.1 0.3 3 261.2 0.2 2 263.1 0.2 2 266.1 0.1 1 267.2 0.3 3 268.1 0.3 3 269.2 0.3 3 270.1 0.3 3 271.1 0.3 3 272.1 0.2 2 273.2 0.2 2 274.2 3.3 33 275.2 0.4 4 277.0 0.2 2 278.1 0.1 1 280.2 0.3 3 281.1 0.2 2 282.0 0.3 3 284.1 0.3 3 285.2 0.4 4 286.2 0.2 2 287.2 0.3 3 288.1 0.1 1 289.3 0.1 1 292.3 0.3 3 293.2 0.1 1 295.1 0.5 5 296.2 0.5 5 297.1 0.3 3 298.2 0.4 4 299.3 0.3 3 300.1 0.3 3 301.2 0.2 2 302.1 0.4 4 308.1 0.2 2 309.2 0.2 2 310.1 0.3 3 312.3 0.3 3 313.1 1.5 15 314.1 0.5 5 315.1 0.2 2 316.2 0.3 3 317.0 0.3 3 320.1 0.3 3 321.2 0.2 2 322.3 0.3 3 323.2 0.2 2 325.2 0.4 4 326.1 0.3 3 327.2 0.3 3 328.2 0.2 2 330.0 0.2 2 331.2 6.2 62 332.2 1.1 11 333.4 0.3 3 334.1 0.2 2 335.2 0.3 3 336.3 0.2 2 337.2 0.3 3 339.2 0.2 2 340.1 0.4 4 341.1 0.5 5 342.1 0.3 3 343.2 0.3 3 345.2 0.4 4 346.2 0.2 2 347.2 0.2 2 348.4 0.2 2 349.2 0.3 3 350.2 0.3 3 351.2 0.2 2 352.0 0.2 2 353.1 0.4 4 354.2 0.3 3 355.1 0.5 5 356.2 0.3 3 357.2 0.3 3 358.2 0.3 3 359.1 0.7 7 360.2 0.2 2 361.2 0.3 3 362.3 0.2 2 363.2 0.2 2 364.1 0.3 3 365.2 0.3 3 366.2 0.4 4 367.1 0.3 3 368.2 0.3 3 369.2 0.2 2 370.2 0.3 3 371.1 1.3 13 372.2 0.3 3 373.3 0.3 3 374.2 0.3 3 375.2 0.2 2 376.2 0.3 3 377.1 0.3 3 378.2 0.3 3 379.1 0.6 6 380.1 0.3 3 381.2 0.2 2 382.2 0.3 3 383.2 0.3 3 384.2 0.3 3 385.2 0.3 3 386.3 0.3 3 387.3 0.4 4 388.2 9.1 91 389.3 1.9 19 390.2 0.3 3 391.2 0.3 3 392.2 0.3 3 393.2 0.3 3 394.1 0.3 3 395.2 0.2 2 396.2 0.8 8 397.2 0.8 8 398.2 0.3 3 399.2 0.3 3 400.2 0.2 2 400.8 0.3 3 401.5 0.3 3 402.2 0.2 2 403.2 0.3 3 403.9 0.4 4 405.1 0.2 2 406.1 0.3 3 407.0 0.3 3 408.2 0.3 3 409.3 0.7 7 410.2 2.1 21 411.2 0.7 7 412.2 0.4 4 413.2 0.2 2 414.2 0.9 9 415.2 0.6 6 416.1 0.2 2 417.0 0.2 2 418.2 0.2 2 420.1 0.3 3 421.2 0.3 3 422.2 0.3 3 424.2 2.8 28 425.1 0.9 9 426.2 0.2 2 427.4 0.9 9 428.2 3.2 32 429.2 0.7 7 430.1 0.3 3 431.1 0.4 4 432.2 0.6 6 433.2 0.4 4 434.2 0.2 2 435.2 0.4 4 436.2 0.3 3 437.3 0.2 2 438.1 0.3 3 439.2 0.2 2 442.1 6.3 63 443.1 1.1 11 444.0 0.3 3 445.2 65.1 650 446.2 15.2 152 447.2 1.8 18 448.2 0.2 2 449.2 0.3 3 450.0 0.2 2 451.0 0.2 2 452.2 0.3 3 453.2 0.3 3 454.1 0.3 3 455.2 0.2 2 456.2 0.3 3 457.2 0.3 3 458.2 0.1 1 460.1 9.1 91 461.2 1.7 17 462.2 0.4 4 463.1 0.7 7 464.2 0.3 3 466.3 0.1 1 467.2 0.2 2 468.1 0.3 3 469.2 0.2 2 470.2 0.4 4 471.1 0.4 4 472.2 0.2 2 473.2 0.3 3 474.1 0.2 2 475.2 0.2 2 476.2 0.3 3 477.4 0.2 2 478.2 0.3 3 479.2 0.3 3 480.0 0.3 3 481.2 1.3 13 482.1 0.4 4 483.3 0.3 3 484.2 0.2 2 485.2 0.3 3 486.2 0.3 3 487.4 0.3 3 488.2 0.4 4 489.1 0.3 3 490.3 0.6 6 491.2 0.5 5 492.2 0.3 3 494.2 0.2 2 495.1 0.2 2 495.8 0.3 3 496.9 0.1 1 498.1 0.2 2 499.2 2.9 29 500.2 0.7 7 501.2 0.3 3 502.2 0.3 3 503.1 0.3 3 504.1 0.3 3 505.2 0.3 3 506.1 0.5 5 506.7 0.9 9 507.2 0.5 5 508.1 0.3 3 509.2 0.5 5 510.1 0.2 2 511.2 0.2 2 512.0 0.2 2 513.3 0.3 3 514.1 0.2 2 515.2 0.2 2 515.8 0.5 5 516.3 0.4 4 517.2 2.2 22 518.2 0.5 5 519.1 0.3 3 520.1 0.2 2 521.1 0.3 3 522.0 0.3 3 523.1 0.3 3 524.1 0.4 4 525.1 1.2 12 526.2 0.4 4 527.1 0.7 7 528.2 0.3 3 529.2 0.3 3 530.1 0.2 2 531.1 0.3 3 532.1 0.3 3 533.2 0.2 2 534.1 0.3 3 535.2 0.4 4 536.2 0.2 2 537.6 0.3 3 538.4 0.3 3 539.2 0.5 5 540.0 0.3 3 541.1 0.3 3 542.3 0.3 3 543.1 1.4 14 544.1 0.7 7 545.2 0.2 2 545.9 0.2 2 546.5 0.2 2 547.1 0.3 3 548.1 0.3 3 549.2 0.1 1 550.1 0.3 3 551.2 0.4 4 552.4 0.2 2 553.2 0.3 3 554.3 0.2 2 555.2 0.2 2 556.3 2.5 25 557.2 1.2 12 558.2 0.5 5 559.2 0.3 3 560.2 0.6 6 561.2 0.8 8 562.2 0.5 5 563.2 0.3 3 565.2 0.3 3 566.3 0.1 1 567.2 0.3 3 568.2 0.5 5 569.2 0.4 4 570.2 0.3 3 571.2 0.4 4 572.2 0.3 3 574.3 63.9 638 575.3 16.8 168 576.3 2.5 25 577.3 0.4 4 578.2 1.0 10 579.1 0.4 4 580.2 0.2 2 583.3 0.2 2 584.2 0.3 3 585.2 0.3 3 586.2 0.5 5 587.2 0.4 4 588.2 0.3 3 589.2 0.4 4 590.3 0.3 3 591.2 0.3 3 593.1 1.5 15 594.3 0.6 6 595.0 0.5 5 596.1 4.0 40 597.1 1.1 11 598.1 0.3 3 599.2 0.2 2 600.2 0.2 2 601.2 0.6 6 602.2 0.3 3 603.0 0.2 2 603.8 1.4 14 604.5 0.9 9 605.4 0.3 3 606.2 0.3 3 607.2 0.3 3 608.4 0.3 3 609.3 0.8 8 610.3 0.7 7 611.3 0.3 3 612.2 0.3 3 612.8 0.3 3 613.4 0.7 7 614.1 9.8 98 615.2 2.8 28 616.2 0.6 6 617.2 0.2 2 618.3 0.2 2 619.2 1.0 10 620.2 0.3 3 622.3 0.2 2 623.5 1.9 19 624.3 0.4 4 625.1 0.2 2 626.2 0.3 3 627.3 2.9 29 628.2 1.3 13 629.3 0.4 4 630.2 0.3 3 631.0 0.3 3 632.2 22.9 229 633.1 7.6 76 634.2 0.7 7 634.8 0.2 2 635.4 0.2 2 636.3 0.3 3 637.2 0.4 4 638.3 0.4 4 639.3 0.2 2 640.3 0.2 2 641.2 0.3 3 642.1 0.3 3 643.2 0.2 2 644.1 0.4 4 645.3 100.0 999 646.3 29.3 293 647.3 3.9 39 648.3 0.3 3 649.4 0.3 3 650.2 0.2 2 651.2 0.2 2 652.1 0.3 3 652.8 0.2 2 654.1 0.3 3 655.3 0.3 3 656.1 0.5 5 657.0 0.3 3 657.9 1.0 10 658.8 0.4 4 659.8 0.4 4 660.3 0.4 4 661.2 0.2 2 662.2 0.3 3 663.3 0.2 2 664.2 0.3 3 666.9 17.2 172 667.9 1.9 19 669.0 0.2 2 670.2 0.8 8 671.2 0.5 5 672.1 0.8 8 673.4 0.6 6 674.2 0.7 7 675.8 33.1 331 676.7 11.3 113 677.6 0.7 7 678.4 0.5 5 679.2 0.4 4 680.0 0.3 3 680.6 0.3 3 681.3 0.4 4 682.4 0.3 3 683.6 0.2 2 684.4 0.3 3 684.9 0.4 4 685.5 0.3 3 686.2 0.4 4 687.0 0.4 4 687.7 0.7 7 688.2 3.5 35 689.3 1.7 17 690.2 1.6 16 691.2 0.8 8 692.2 0.2 2 693.1 0.2 2 695.0 0.3 3 695.7 0.4 4 696.5 0.2 2 697.1 0.3 3 698.2 0.4 4 698.8 0.2 2 699.3 0.6 6 700.2 0.7 7 700.7 0.3 3 701.3 0.5 5 702.3 0.3 3 703.1 0.6 6 704.1 0.3 3 704.9 0.3 3 706.2 3.2 32 707.2 1.4 14 708.2 0.7 7 709.2 0.7 7 709.8 0.4 4 710.4 0.3 3 712.0 0.3 3 712.9 0.4 4 713.9 0.4 4 714.4 0.3 3 715.3 0.6 6 716.2 0.7 7 717.2 0.7 7 718.3 0.4 4 719.1 0.2 2 720.3 0.7 7 721.3 0.5 5 722.0 0.3 3 722.6 0.5 5 723.5 0.3 3 724.2 0.9 9 725.2 1.3 13 726.2 0.6 6 727.2 0.7 7 728.1 0.3 3 728.8 0.3 3 729.4 0.9 9 730.1 0.4 4 731.0 0.4 4 731.5 0.3 3 732.4 0.7 7 733.3 2.4 24 734.2 1.1 11 735.2 0.5 5 735.8 0.4 4 736.3 0.4 4 736.8 0.4 4 738.3 2.0 20 738.9 1.1 11 739.5 0.5 5 740.4 1.5 15 741.3 2.8 28 742.3 2.5 25 743.2 7.0 70 744.2 2.6 26 745.2 1.3 13 746.1 0.4 4 746.7 0.3 3 747.5 0.4 4 748.5 0.5 5 749.4 0.5 5 750.9 16.8 168 751.9 3.2 32 752.6 0.5 5 753.4 0.4 4 754.3 0.4 4 755.0 0.6 6 756.2 0.5 5 757.0 0.4 4 758.3 46.4 464 759.4 19.3 193 760.4 3.5 35 761.3 0.5 5 773.1 0.2 2 774.2 0.3 3 775.2 0.3 3 776.7 0.3 3 777.2 1.5 15 778.2 0.9 9 778.7 0.8 8 779.3 1.2 12 780.2 0.5 5 781.2 0.3 3 783.2 0.2 2 784.1 0.3 3 785.2 0.3 3 786.3 0.4 4 787.2 1.2 12 788.2 0.6 6 789.3 0.3 3 790.1 0.2 2 791.4 0.3 3 792.4 0.3 3 793.2 0.2 2 794.5 0.2 2 795.3 0.2 2 796.2 0.2 2 798.3 0.4 4 799.2 0.3 3 800.6 0.3 3 801.2 0.4 4 802.2 0.3 3 803.1 0.9 9 803.7 0.4 4 804.4 0.4 4 805.2 0.3 3 806.3 0.2 2 810.3 0.2 2 811.2 0.3 3 812.1 0.4 4 812.6 0.6 6 813.2 0.3 3 814.4 0.4 4 815.3 0.3 3 816.3 0.3 3 817.2 0.3 3 818.2 0.2 2 819.2 0.6 6 820.1 0.4 4 821.2 0.9 9 822.2 0.5 5 823.2 0.3 3 826.5 0.2 2 828.2 0.3 3 829.3 0.4 4 830.2 0.8 8 831.2 0.4 4 832.1 0.4 4 833.3 0.2 2 834.1 0.3 3 835.5 0.2 2 836.2 0.1 1 838.2 0.6 6 839.2 0.3 3 840.3 0.3 3 841.3 0.2 2 843.2 0.2 2 844.1 0.4 4 845.2 0.3 3 846.2 0.5 5 847.2 1.0 10 848.2 0.9 9 849.1 0.4 4 849.7 0.5 5 850.2 0.3 3 851.1 0.3 3 852.3 0.2 2 856.2 4.3 43 857.2 2.2 22 858.2 1.1 11 859.2 0.4 4 860.3 0.3 3 861.4 0.3 3 862.2 0.3 3 863.2 0.2 2 864.2 1.1 11 865.2 0.6 6 866.1 0.3 3 870.3 0.3 3 871.4 0.3 3 872.2 0.3 3 874.2 23.1 231 875.2 9.4 94 876.2 1.9 19 877.4 0.3 3 881.2 0.2 2 882.3 0.2 2 883.3 0.2 2 884.0 0.3 3 885.2 0.2 2 886.3 0.1 1 887.4 1.1 11 888.3 1.8 18 889.2 0.7 7 890.3 0.5 5 892.1 34.1 341 893.2 13.1 131 894.2 2.3 23 895.0 0.2 2 897.3 0.2 2 899.1 0.2 2 900.3 0.4 4 901.2 0.3 3 902.2 0.2 2 903.1 0.3 3 905.4 33.4 334 906.4 16.4 164 907.4 3.7 37 908.3 0.3 3 909.2 0.4 4 910.3 0.3 3 915.4 0.2 2 916.5 0.3 3 917.3 0.3 3 918.2 0.7 7 919.2 0.3 3 920.1 0.3 3 921.4 0.2 2 927.2 2.5 25 928.3 1.5 15 929.3 0.4 4 930.3 0.2 2 931.2 0.2 2 932.1 0.2 2 933.4 0.3 3 934.5 0.2 2 935.2 0.5 5 936.2 0.3 3 936.8 0.2 2 941.2 0.3 3 942.1 0.2 2 943.2 0.3 3 945.2 13.5 135 946.2 6.3 63 947.3 1.2 12 948.2 0.3 3 951.2 0.3 3 952.3 0.1 1 955.2 0.6 6 957.0 0.2 2 958.4 0.3 3 959.2 0.6 6 960.3 0.2 2 961.1 0.2 2 963.2 22.4 224 964.2 10.5 105 965.2 1.8 18 967.2 0.2 2 969.3 0.3 3 970.2 0.3 3 974.3 0.1 1 975.4 0.2 2 976.3 0.2 2 977.2 0.4 4 978.1 0.3 3 979.2 0.2 2 980.2 0.2 2 981.2 0.2 2 984.3 0.2 2 985.1 0.4 4 985.7 0.4 4 986.3 0.2 2 987.1 0.5 5 988.2 0.4 4 989.4 0.2 2 990.2 0.1 1 991.3 0.1 1 992.4 0.2 2 995.4 0.3 3 998.4 0.2 2 999.4 0.3 3 1000.3 0.1 1 1002.3 0.7 7 1003.3 0.9 9 1004.2 0.4 4 1005.3 0.3 3 1006.2 0.1 1 1011.1 0.2 2 1011.8 0.2 2 1013.1 0.2 2 1015.0 0.3 3 1016.3 0.2 2 1017.2 0.2 2 1018.1 0.2 2 1020.4 11.6 116 1021.4 6.1 61 1022.4 1.5 15 1026.0 0.2 2 1028.3 0.2 2 1029.2 0.3 3 1029.9 0.3 3 1030.4 0.2 2 1031.3 0.3 3 1033.2 0.1 1 1034.3 0.2 2 1035.3 0.2 2 1036.4 0.2 2 1038.2 0.4 4 1039.3 0.3 3 1040.8 0.2 2 1041.4 0.2 2 1042.3 0.1 1 1043.3 0.1 1 1044.2 0.2 2 1045.2 0.2 2 1046.4 0.3 3 1047.4 0.4 4 1048.5 0.3 3 1056.2 2.3 23 1057.2 1.1 11 1058.2 0.3 3 1059.4 1.6 16 1060.4 0.8 8 1061.4 0.3 3 1064.2 0.5 5 1065.2 0.3 3 1071.3 0.2 2 1074.2 14.6 146 1075.2 7.0 70 1076.3 2.2 22 1077.4 45.6 456 1078.4 23.3 233 1079.4 5.2 52 1080.1 0.5 5 1087.0 0.1 1 1089.2 0.3 3 1090.3 0.3 3 1092.2 26.8 268 1093.2 12.4 124 1094.2 2.8 28 1095.1 0.1 1 1095.9 0.3 3 1100.7 0.3 3 1101.3 0.3 3 1104.4 0.1 1 1113.2 0.4 4 1114.2 0.3 3 1121.5 0.2 2 1122.3 0.2 2 1131.2 2.5 25 1132.2 1.2 12 1133.3 0.4 4 1135.2 0.2 2 1140.2 0.1 1 1141.4 0.3 3 1142.5 0.2 2 1146.4 0.1 1 1149.2 4.3 43 1150.2 2.2 22 1151.2 0.5 5 1152.2 0.3 3 1153.3 0.1 1 1158.2 0.4 4 1159.0 0.3 3 1160.2 0.3 3 1170.1 0.6 6 1171.2 0.3 3 1172.1 0.2 2 1172.7 0.3 3 1175.8 0.2 2 1176.3 0.7 7 1177.4 0.3 3 1178.3 0.5 5 1178.9 0.2 2 1184.8 0.2 2 1188.3 2.8 28 1189.3 1.5 15 1190.5 0.4 4 1205.6 0.5 5 1206.3 8.1 81 1207.4 4.6 46 1208.4 1.3 13 1218.4 0.1 1 1227.3 0.4 4 1228.4 0.3 3 1228.9 0.5 5 1229.4 0.3 3 1230.3 0.1 1 1245.3 1.0 10 1246.3 0.6 6 1247.3 0.3 3 1257.4 0.2 2 1258.4 0.2 2 1263.3 4.8 48 1264.4 2.7 27 1265.4 0.7 7 1273.2 0.1 1 1274.2 0.2 2 1291.5 0.2 2 1292.4 0.3 3 1300.4 0.2 2 1309.4 0.3 3 1314.5 0.1 1 1316.4 0.2 2 1317.4 0.3 3 1326.3 0.7 7 1327.3 0.4 4 1328.4 0.2 2 1332.5 0.2 2 1333.0 0.2 2 1333.6 0.3 3 1334.5 0.4 4 1335.4 0.2 2 1344.3 4.4 44 1345.3 2.6 26 1346.3 0.8 8 1350.5 1.0 10 1351.6 0.7 7 1352.5 0.3 3 1362.3 8.2 82 1363.3 4.8 48 1364.3 1.3 13 1465.2 0.2 2 1475.3 0.1 1 1475.8 0.4 4 1476.5 0.2 2 //