MassBank Record: MSBNK-Metabolon-MT000091
ACCESSION: MSBNK-Metabolon-MT000091
RECORD_TITLE: ADpSGEGDFXAEGGGVR; LC-ESI-IT; MS2; m/z: 809.0; [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$NAME: ADpSGEGDFXAEGGGVR
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C63H98N19O29P
CH$EXACT_MASS: 1615.65154
CH$SMILES: O=C(NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C(NC(CC(C)C)C(NC(C(NC(C(=O)NCC(=O)NCC(=O)NCC(NC(C(C)C)C(NC(CCCNC(N)=N)C(O)=O)=O)=O)CCC(O)=O)=O)C)=O)=O)Cc(c1)cccc1)CCC(O)=O)COP(O)(O)=O)C(NC(=O)C(C)N)CC(O)=O
CH$IUPAC: InChI=1S/C63H98N19O29P/c1-29(2)19-37(57(101)73-32(6)53(97)76-35(15-17-48(90)91)55(99)70-24-43(84)68-23-42(83)69-25-46(87)82-51(30(3)4)61(105)77-36(62(106)107)13-10-18-67-63(65)66)79-58(102)38(20-33-11-8-7-9-12-33)80-59(103)39(21-49(92)93)75-45(86)27-71-54(98)34(14-16-47(88)89)74-44(85)26-72-56(100)41(28-111-112(108,109)110)81-60(104)40(22-50(94)95)78-52(96)31(5)64/h7-9,11-12,29-32,34-41,51H,10,13-28,64H2,1-6H3,(H,68,84)(H,69,83)(H,70,99)(H,71,98)(H,72,100)(H,73,101)(H,74,85)(H,75,86)(H,76,97)(H,77,105)(H,78,96)(H,79,102)(H,80,103)(H,81,104)(H,82,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)(H4,65,66,67)(H2,108,109,110)
CH$LINK: CAS
886023-52-5 849950-71-6
CH$LINK: CHEMSPIDER
21403112
CH$LINK: INCHIKEY
DROFZMGQYLJNLQ-UHFFFAOYSA-N
AC$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 809.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0bta-3000224923-0354fb09df5efe506908
PK$NUM_PEAK: 819
PK$PEAK: m/z int. rel.int.
233.4 0.2 2
238.2 0.3 3
239.0 0.2 2
242.0 0.1 1
243.2 0.3 3
250.1 0.1 1
251.2 0.2 2
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256.1 1.9 19
257.2 0.3 3
259.1 0.1 1
260.3 0.1 1
265.9 0.1 1
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268.2 0.2 2
270.3 0.2 2
271.2 0.2 2
272.0 0.1 1
273.0 0.1 1
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275.3 0.1 1
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280.3 0.2 2
281.0 0.2 2
282.2 0.1 1
283.0 0.1 1
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286.2 0.1 1
288.4 0.3 3
293.4 0.1 1
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296.2 0.3 3
297.2 0.2 2
302.1 0.1 1
304.4 0.1 1
305.3 0.3 3
308.2 0.3 3
309.4 0.2 2
313.1 1.1 11
314.2 0.4 4
316.2 0.2 2
325.2 0.3 3
326.2 0.2 2
326.9 0.2 2
327.9 0.2 2
331.2 2.5 25
332.2 0.3 3
333.3 0.2 2
334.7 0.3 3
336.1 0.2 2
337.3 0.1 1
339.1 0.1 1
340.2 0.2 2
341.1 0.2 2
342.3 0.2 2
343.0 0.1 1
347.3 0.1 1
351.3 0.2 2
352.5 0.1 1
353.1 0.4 4
353.6 0.4 4
354.1 2.4 24
355.2 0.4 4
356.2 0.1 1
359.1 0.2 2
365.1 0.2 2
367.2 0.1 1
367.7 0.2 2
368.4 0.1 1
370.4 0.2 2
371.2 0.4 4
372.3 0.2 2
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381.2 0.1 1
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389.3 0.8 8
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509.4 0.1 1
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575.3 11.5 115
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1268.2 0.6 6
1269.4 0.2 2
1270.3 0.2 2
1270.8 0.2 2
1274.5 0.1 1
1277.8 0.1 1
1282.8 0.1 1
1286.2 1.0 10
1287.2 0.6 6
1288.2 0.3 3
1295.8 0.2 2
1305.5 0.1 1
1308.1 0.1 1
1308.9 0.1 1
1309.4 0.2 2
1309.9 0.2 2
1310.4 0.2 2
1311.5 0.1 1
1317.5 0.2 2
1324.9 0.1 1
1325.7 0.6 6
1326.5 0.6 6
1327.4 0.4 4
1328.3 0.2 2
1329.0 0.1 1
1332.5 0.2 2
1333.5 0.2 2
1334.5 0.1 1
1343.3 0.8 8
1344.3 3.6 36
1345.3 2.1 21
1346.4 0.6 6
1353.4 0.2 2
1364.1 0.1 1
1368.0 0.1 1
1368.6 0.2 2
1370.5 0.1 1
1381.1 0.3 3
1388.6 0.2 2
1389.3 0.3 3
1397.5 0.1 1
1406.3 0.3 3
1407.2 0.2 2
1408.4 0.2 2
1414.1 0.2 2
1414.8 0.1 1
1416.2 0.1 1
1418.3 0.1 1
1424.2 1.5 15
1425.3 0.6 6
1426.3 0.3 3
1429.5 0.1 1
1430.4 0.1 1
1431.3 0.3 3
1434.8 0.1 1
1442.2 3.8 38
1443.3 2.1 21
1444.3 0.7 7
1475.7 0.1 1
1477.4 0.2 2
1555.4 0.2 2
1557.7 0.1 1
//
