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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)

ACCESSION: MT000093
RECORD_TITLE: HXGXA; LC-ESI-IT; MS2; m/z: 510.2; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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
//

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