MassBank Record: MT000101



 HWESASXX; LC-ESI-IT; MS2; m/z: 471.8; [M+2H]2+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000101
RECORD_TITLE: HWESASXX; LC-ESI-IT; MS2; m/z: 471.8; [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$NAME: HWESASXX CH$COMPOUND_CLASS: Natural Product; Peptide CH$FORMULA: C43H63N11O13 CH$EXACT_MASS: 941.46068 CH$SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc3c[nH]cn3)N CH$IUPAC: InChI=1S/C43H63N11O13/c1-21(2)12-30(39(62)52-32(43(66)67)13-22(3)4)51-42(65)34(19-56)53-36(59)23(5)48-41(64)33(18-55)54-38(61)29(10-11-35(57)58)49-40(63)31(14-24-16-46-28-9-7-6-8-26(24)28)50-37(60)27(44)15-25-17-45-20-47-25/h6-9,16-17,20-23,27,29-34,46,55-56H,10-15,18-19,44H2,1-5H3,(H,45,47)(H,48,64)(H,49,63)(H,50,60)(H,51,65)(H,52,62)(H,53,59)(H,54,61)(H,57,58)(H,66,67) CH$LINK: CAS 542813-14-9 CH$LINK: CHEMSPIDER 21403115 CH$LINK: INCHIKEY KUZSCKDYVGVVKC-UHFFFAOYSA-N
AC$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 471.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-03dj-0007704190-d21c044a82c07176dafb PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 173.2 0.5 5 201.1 1.1 11 245.2 4.6 46 246.2 0.3 3 295.0 0.1 1 296.2 0.1 1 297.5 0.2 2 308.2 0.1 1 313.2 0.2 2 314.2 0.2 2 316.1 0.2 2 317.4 0.1 1 324.1 0.4 4 325.3 0.2 2 331.3 0.3 3 332.1 2.9 29 333.1 0.2 2 339.1 0.2 2 340.6 2.0 20 341.3 0.5 5 344.0 0.1 1 349.5 0.8 8 357.0 0.2 2 359.2 0.2 2 361.3 0.1 1 365.3 0.1 1 366.4 0.1 1 374.6 0.7 7 375.3 0.2 2 379.5 0.5 5 380.4 0.1 1 383.2 2.6 26 383.8 0.7 7 384.4 0.2 2 385.2 0.1 1 388.1 2.4 24 389.0 0.6 6 389.7 0.3 3 391.5 0.2 2 392.1 4.0 40 392.9 0.6 6 393.7 0.2 2 396.0 0.2 2 397.1 59.2 591 397.7 8.9 89 398.5 1.9 19 399.4 1.1 11 400.2 0.7 7 401.1 0.5 5 402.1 0.2 2 402.6 0.1 1 403.2 0.8 8 404.3 0.1 1 404.8 0.1 1 406.1 41.9 419 406.8 4.1 41 407.4 1.0 10 408.2 0.7 7 408.8 0.3 3 409.4 0.3 3 410.2 0.2 2 411.0 0.2 2 412.1 0.2 2 412.7 0.2 2 413.6 0.1 1 414.4 0.3 3 417.2 0.2 2 421.8 0.1 1 424.2 0.1 1 424.8 0.3 3 425.3 0.2 2 426.0 0.2 2 427.2 0.2 2 428.0 0.2 2 431.2 0.2 2 431.9 0.1 1 435.2 0.3 3 436.2 0.2 2 437.1 0.1 1 438.7 0.3 3 439.1 0.5 5 439.9 0.8 8 440.6 0.4 4 442.8 0.3 3 443.7 0.1 1 444.7 0.7 7 445.5 0.4 4 448.7 1.8 18 449.4 0.3 3 450.2 0.2 2 451.2 0.2 2 452.1 0.4 4 453.0 3.9 39 453.6 12.2 122 454.3 2.8 28 455.1 0.3 3 455.9 0.2 2 456.9 1.0 10 462.7 15.9 159 463.3 1.3 13 464.2 0.1 1 490.2 1.1 11 491.2 0.2 2 505.3 0.2 2 515.1 0.4 4 522.2 0.2 2 540.2 1.1 11 541.3 0.3 3 545.6 0.2 2 576.8 0.1 1 591.6 0.2 2 593.2 0.9 9 594.2 0.3 3 601.1 0.1 1 609.3 0.1 1 611.2 7.6 76 612.2 1.2 12 619.3 0.2 2 645.2 0.1 1 654.2 0.2 2 661.4 0.1 1 662.2 0.4 4 663.2 0.1 1 667.2 0.1 1 680.2 16.7 167 681.3 3.0 30 698.2 22.9 229 699.3 3.8 38 704.2 0.2 2 705.3 0.3 3 706.2 0.2 2 722.2 0.2 2 766.4 0.3 3 775.2 0.3 3 776.1 0.1 1 783.2 0.1 1 787.1 0.2 2 793.2 9.5 95 794.3 2.0 20 811.2 100.0 999 812.2 18.7 187 812.9 0.2 2 836.5 0.1 1 //