ACCESSION: MSBNK-Metabolon-MT000007
RECORD_TITLE: DSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z: 733.5; [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$NAME: DSGEGDFXAEGGGVR
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₆₀H₉₂N₁₈O₂₅
CH$EXACT_MASS: 1464.64810
CH$SMILES: O=C(C(NC(=O)C(Cc(c1)cccc1)NC(=O)C(CC(O)=O)NC(CNC(C(NC(CNC(=O)C(NC(=O)C(N)CC(O)=O)CO)=O)CCC(O)=O)=O)=O)CC(C)C)NC(C(=O)NC(CCC(O)=O)C(=O)NCC(NCC(=O)NCC(=O)NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)C
CH$IUPAC: InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)
CH$LINK: CAS 1026094-79-0 107012-96-4
CH$LINK: CHEMSPIDER 21403111
CH$LINK: INCHIKEY JAMFMQAPZKXSKC-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$FOCUSED_ION: PRECURSOR_M/Z 733.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-006t-5011349561-82c2549034c5c78fae22
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
  224.1 0.2 2
  227.2 0.3 3
  242.1 1.5 15
  243.2 0.3 3
  244.2 0.8 8
  245.2 0.3 3
  251.1 0.2 2
  256.2 0.2 2
  260.1 0.5 5
  271.2 0.3 3
  272.1 0.4 4
  274.3 2.2 22
  275.3 0.3 3
  284.2 0.5 5
  296.2 0.4 4
  299.1 0.2 2
  302.1 0.7 7
  308.1 0.3 3
  313.3 0.2 2
  314.3 0.3 3
  320.0 0.2 2
  325.2 0.4 4
  326.1 0.3 3
  331.2 5.8 58
  332.3 0.7 7
  341.2 0.5 5
  343.2 0.4 4
  353.1 1.3 13
  354.1 0.3 3
  357.2 0.2 2
  359.1 1.4 14
  360.1 0.3 3
  361.1 1.1 11
  371.1 3.1 31
  372.1 0.7 7
  376.1 0.2 2
  382.2 0.3 3
  388.3 10.6 106
  389.2 8.3 83
  390.2 1.0 10
  392.1 0.2 2
  393.1 0.2 2
  394.3 0.2 2
  399.2 0.2 2
  400.1 0.3 3
  403.3 0.2 2
  410.2 1.8 18
  411.3 0.8 8
  412.2 0.3 3
  415.1 0.4 4
  417.1 0.2 2
  420.1 0.2 2
  421.2 0.2 2
  427.5 1.1 11
  428.2 3.0 30
  429.2 0.5 5
  431.1 0.3 3
  433.0 0.2 2
  435.2 0.2 2
  436.2 0.3 3
  438.0 0.4 4
  445.2 65.8 657
  446.2 14.2 142
  447.3 1.7 17
  454.2 0.3 3
  456.1 0.4 4
  457.1 0.3 3
  461.2 0.3 3
  462.2 0.1 1
  463.4 0.2 2
  479.2 0.3 3
  480.2 0.3 3
  488.2 0.3 3
  489.2 0.5 5
  490.1 0.1 1
  491.1 0.3 3
  497.2 0.3 3
  498.2 0.2 2
  500.0 0.3 3
  504.2 0.2 2
  506.2 0.7 7
  507.0 1.7 17
  508.1 0.4 4
  515.1 0.2 2
  516.1 0.3 3
  518.2 0.3 3
  525.1 3.5 35
  526.2 1.1 11
  530.2 0.2 2
  533.0 0.3 3
  534.2 0.2 2
  536.3 0.2 2
  539.3 0.4 4
  541.1 0.2 2
  543.1 8.1 81
  544.1 2.3 23
  545.2 0.5 5
  548.2 0.3 3
  549.3 0.1 1
  551.1 0.2 2
  556.3 2.3 23
  557.3 0.9 9
  558.3 0.3 3
  561.1 11.0 110
  562.1 2.8 28
  563.2 0.4 4
  564.4 0.3 3
  574.3 63.6 635
  575.3 16.1 161
  576.3 2.5 25
  583.2 0.3 3
  584.2 0.1 1
  585.1 0.4 4
  586.1 0.3 3
  587.1 0.2 2
  593.2 0.9 9
  594.3 0.5 5
  595.2 0.6 6
  597.1 1.5 15
  601.2 0.4 4
  602.3 0.4 4
  603.5 3.0 30
  604.2 3.2 32
  605.0 0.6 6
  605.9 0.3 3
  609.3 0.8 8
  610.3 0.7 7
  611.2 0.2 2
  613.3 0.2 2
  614.5 0.5 5
  615.2 0.8 8
  616.1 0.4 4
  619.2 1.1 11
  620.2 0.5 5
  621.2 0.2 2
  622.1 0.2 2
  623.4 4.3 43
  624.5 0.5 5
  625.4 0.1 1
  627.3 3.3 33
  628.3 1.1 11
  629.3 0.4 4
  632.4 29.7 297
  633.4 4.0 40
  634.3 0.6 6
  635.3 0.4 4
  636.3 0.3 3
  637.2 0.2 2
  638.2 0.7 7
  639.3 0.3 3
  645.3 100.0 999
  646.3 27.3 273
  647.3 4.3 43
  649.2 0.4 4
  652.1 0.2 2
  654.2 0.6 6
  655.4 1.4 14
  656.2 0.8 8
  657.1 0.4 4
  658.9 0.3 3
  660.1 0.3 3
  662.1 0.5 5
  663.2 0.5 5
  664.1 0.3 3
  666.9 1.8 18
  667.8 0.6 6
  670.2 0.4 4
  671.2 0.6 6
  672.2 3.6 36
  673.2 1.1 11
  674.2 0.4 4
  675.9 4.3 43
  676.7 1.0 10
  678.7 0.2 2
  680.0 0.9 9
  680.7 0.7 7
  681.3 0.7 7
  685.9 0.2 2
  687.1 0.2 2
  688.2 2.0 20
  689.3 1.5 15
  690.2 14.2 142
  691.1 4.6 46
  692.2 0.8 8
  693.2 0.3 3
  694.0 0.2 2
  697.2 0.3 3
  698.1 0.8 8
  699.2 0.4 4
  700.4 0.2 2
  701.4 0.4 4
  702.1 0.2 2
  703.1 0.2 2
  706.2 2.3 23
  708.1 19.8 198
  709.2 6.8 68
  710.2 1.4 14
  713.3 0.2 2
  715.4 14.7 147
  716.1 7.5 75
  717.2 0.8 8
  718.2 0.2 2
  720.4 0.4 4
  722.2 0.5 5
  724.3 4.0 40
  725.2 0.3 3
  740.4 0.8 8
  741.3 0.6 6
  742.2 0.4 4
  744.1 0.4 4
  758.4 46.0 460
  759.4 17.9 179
  760.4 3.0 30
  761.3 0.6 6
  769.1 0.2 2
  776.4 0.4 4
  777.3 0.6 6
  778.3 0.3 3
  785.1 3.7 37
  786.2 2.0 20
  787.1 1.0 10
  788.1 0.4 4
  793.1 1.0 10
  803.1 24.6 246
  804.2 8.9 89
  805.2 1.8 18
  821.1 42.9 429
  822.2 14.0 140
  823.3 2.6 26
  856.2 2.6 26
  857.2 1.1 11
  858.2 0.3 3
  874.2 15.4 154
  875.2 6.2 62
  876.3 1.5 15
  892.2 26.8 268
  893.2 11.5 115
  894.2 2.6 26
  905.4 29.0 290
  906.4 15.0 150
  907.4 3.5 35
  1020.6 14.4 144
  1021.3 29.5 295
  1022.2 15.6 156
  1023.2 2.8 28
  1059.5 2.2 22
  1060.3 3.1 31
  1061.2 1.6 16
  1062.4 0.4 4
  1077.4 36.9 369
  1078.4 23.0 230
  1079.4 7.5 75
  1135.2 4.2 42
  1136.2 2.0 20
  1137.2 0.5 5
  1192.5 2.2 22
  1193.4 0.8 8
  1194.3 0.4 4
  1273.3 4.7 47
  1274.3 2.4 24
  1291.3 9.9 99
  1292.3 5.2 52
  1293.3 2.4 24
//