MassBank Record: JEL00001



 ACTH fragment 18-39; MALDI-TOFTOF; MS2; CE:20 kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00001
RECORD_TITLE: ACTH fragment 18-39; MALDI-TOFTOF; MS2; CE:20 kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: ACTH fragment 18-39 CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C112H165N27O36 CH$EXACT_MASS: 2464.19105 CH$SMILES: O=C(C(C)NC(CNC(C(CC(N)=O)NC(=O)C(N4C(=O)C(Cc(c6)ccc(c6)O)NC(=O)C(NC(=O)C(NC(C(C(C)C)NC(C(C5)N(CC5)C(C(CCCNC(N)=N)N)=O)=O)=O)CCCCN)C(C)C)CCC4)=O)=O)NC(C(=O)NC(CC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CO)C(=O)NC(C)C(NC(CCC(O)=O)C(NC(C(NC(C(=O)N(C3)C(CC3)C(NC(CC(C)C)C(=O)NC(C(NC(Cc(c2)cccc2)C(O)=O)=O)CCC(O)=O)=O)Cc(c1)cccc1)=O)C)=O)=O)CCC(O)=O CH$IUPAC: InChI=1S/C112H165N27O36/c1-56(2)48-72(100(163)125-70(37-41-86(148)149)97(160)133-77(111(174)175)51-63-24-14-11-15-25-63)129-103(166)79-28-20-46-138(79)109(172)75(49-62-22-12-10-13-23-62)131-93(156)61(9)121-95(158)68(35-39-84(144)145)123-92(155)60(8)122-102(165)78(55-140)134-98(161)71(38-42-87(150)151)126-101(164)74(53-88(152)153)128-96(159)69(36-40-85(146)147)124-91(154)59(7)120-83(143)54-119-94(157)73(52-82(115)142)130-104(167)80-29-21-47-139(80)110(173)76(50-64-31-33-65(141)34-32-64)132-107(170)89(57(3)4)135-99(162)67(27-16-17-43-113)127-106(169)90(58(5)6)136-105(168)81-30-19-45-137(81)108(171)66(114)26-18-44-118-112(116)117/h10-15,22-25,31-34,56-61,66-81,89-90,140-141H,16-21,26-30,35-55,113-114H2,1-9H3,(H2,115,142)(H,119,157)(H,120,143)(H,121,158)(H,122,165)(H,123,155)(H,124,154)(H,125,163)(H,126,164)(H,127,169)(H,128,159)(H,129,166)(H,130,167)(H,131,156)(H,132,170)(H,133,160)(H,134,161)(H,135,162)(H,136,168)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,174,175)(H4,116,117,118)/t59-,60-,61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-/m0/s1 CH$LINK: INCHIKEY ZYDMZKPAPSZILB-WKNDHWIVSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 2465.19833
PK$SPLASH: splash10-0100-9533231313-54cd08a2f642e34309a6 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 60.06256 73465 57 70.01617 1290872 999 72.03316 89141 69 74.87358 173878 135 83.96717 182314 141 86.95453 349745 271 99.98765 74531 58 111.90216 410237 317 128.90271 215271 167 129.97206 98015 76 135.93984 76941 60 168.97801 70760 55 226.09617 125549 97 311.19219 120574 93 325.16226 343973 266 453.34266 149160 115 538.47611 146457 113 552.45375 358276 277 673.47974 73484 57 698.37144 76235 59 715.43625 458772 355 812.50140 154374 119 883.64869 246985 191 926.68949 330039 255 1054.77188 185483 144 1125.82640 183595 142 1183.81241 221966 172 1254.84829 238147 184 1298.75044 319709 247 1326.70721 98206 76 1369.85668 326005 252 1427.78780 182055 141 1472.70272 78244 61 1498.85520 178525 138 1514.78198 186123 144 1585.88135 168814 131 1657.00211 285921 221 1715.01091 209077 162 1727.89704 90098 70 1785.91402 132166 102 1916.23300 118575 92 1930.91230 112727 87 1933.03058 426004 330 1958.39523 117204 91 2030.22370 121369 94 2101.30873 147437 114 2143.37400 121441 94 2214.27120 160552 124 2271.90630 73549 57 //