ACCESSION: MSBNK-JEOL_Ltd-JEL00001
RECORD_TITLE: ACTH fragment 18-39; MALDI-TOFTOF; MS2; CE:20 kV; [M+H]+
DATE: 2016.01.19 (Created 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$SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)N
CH$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$LINK: INCHIKEY ZYDMZKPAPSZILB-WKNDHWIVSA-N
CH$LINK: PUBCHEM CID:24868172

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
//