ACCESSION: MSBNK-Metabolon-MT000101
RECORD_TITLE: HWESASXX; LC-ESI-IT; MS2; m/z: 471.8; [M+2H]2+
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$NAME: HWESASXX
CH$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
//