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Copy pathMSBNK-Metabolon-MT000007.txt
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MSBNK-Metabolon-MT000007.txt
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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
//