MassBank Record: MT000093



 HXGXA; LC-ESI-IT; MS2; m/z: 510.2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000093
RECORD_TITLE: HXGXA; LC-ESI-IT; MS2; m/z: 510.2; [M+H]+
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$NAME: HXGXA CH$COMPOUND_CLASS: Natural Product; Peptide CH$FORMULA: C23H39N7O6 CH$EXACT_MASS: 509.29618 CH$SMILES: CC(C)C[C@@H](C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(Cc1c[nH]cn1)N CH$IUPAC: InChI=1S/C23H39N7O6/c1-12(2)6-17(30-20(32)16(24)8-15-9-25-11-27-15)21(33)26-10-19(31)29-18(7-13(3)4)22(34)28-14(5)23(35)36/h9,11-14,16-18H,6-8,10,24H2,1-5H3,(H,25,27)(H,26,33)(H,28,34)(H,29,31)(H,30,32)(H,35,36) CH$LINK: CAS 1145666-98-3 CH$LINK: CHEMSPIDER 21403116 CH$LINK: INCHIKEY WXNAHZWQHGJJCT-UHFFFAOYSA-N
AC$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 510.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0fkc-0082900000-5e332885effda0b0b0e9 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 161.2 0.2 2 166.1 1.2 12 171.1 0.3 3 178.2 7.0 70 179.2 0.6 6 189.3 0.2 2 190.2 0.5 5 203.2 1.7 17 206.1 1.5 15 207.2 0.2 2 223.2 15.0 150 224.2 1.3 13 233.4 0.3 3 234.2 2.9 29 235.2 0.3 3 239.2 1.6 16 240.1 0.2 2 242.1 0.2 2 245.2 0.1 1 251.1 100.0 999 252.2 8.9 89 256.0 0.1 1 260.1 0.4 4 262.3 0.2 2 263.2 0.2 2 284.1 3.1 31 285.1 0.4 4 290.2 21.1 211 291.2 2.8 28 308.2 14.3 143 309.2 1.8 18 319.2 0.2 2 327.2 0.3 3 336.2 0.5 5 355.1 0.6 6 373.2 8.7 87 374.2 1.1 11 375.3 0.3 3 376.3 0.3 3 379.2 0.3 3 383.2 0.6 6 385.3 0.4 4 386.3 0.3 3 393.2 16.5 165 394.2 2.9 29 403.2 2.6 26 404.3 0.6 6 407.2 0.2 2 421.2 89.7 896 422.2 12.5 125 439.3 1.1 11 440.2 0.2 2 447.3 0.2 2 464.2 1.5 15 465.3 0.8 8 474.3 1.6 16 475.2 4.2 42 476.3 0.9 9 492.2 49.4 494 493.3 9.1 91 //