MassBank Record: JEL00007



 ACTH fragment 1-17; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00007
RECORD_TITLE: ACTH fragment 1-17; 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$NAME: ACTH fragment 1-17 CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C95H145N29O23S CH$EXACT_MASS: 2092.07888 CH$SMILES: CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N CH$IUPAC: InChI=1S/C95H145N29O23S/c1-53(2)78(91(144)109-49-75(128)111-62(22-9-12-35-96)81(134)113-63(23-10-13-36-97)82(135)117-68(93(146)147)26-16-39-106-95(102)103)123-90(143)74-27-17-40-124(74)92(145)67(24-11-14-37-98)112-76(129)48-108-80(133)71(44-56-46-107-61-21-8-7-20-59(56)61)120-83(136)64(25-15-38-105-94(100)101)114-86(139)70(42-54-18-5-4-6-19-54)119-88(141)72(45-57-47-104-52-110-57)121-84(137)65(32-33-77(130)131)115-85(138)66(34-41-148-3)116-89(142)73(51-126)122-87(140)69(118-79(132)60(99)50-125)43-55-28-30-58(127)31-29-55/h4-8,18-21,28-31,46-47,52-53,60,62-74,78,107,125-127H,9-17,22-27,32-45,48-51,96-99H2,1-3H3,(H,104,110)(H,108,133)(H,109,144)(H,111,128)(H,112,129)(H,113,134)(H,114,139)(H,115,138)(H,116,142)(H,117,135)(H,118,132)(H,119,141)(H,120,136)(H,121,137)(H,122,140)(H,123,143)(H,130,131)(H,146,147)(H4,100,101,105)(H4,102,103,106)/t60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1 CH$LINK: INCHIKEY MXNMAFWEFLFAJN-QBQLSIIBSA-N
AC$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 2093.08616
PK$SPLASH: splash10-05pk-6921011100-8a9a2637628b651a81a4 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 58.97699 22676 133 59.93799 21427 125 69.93825 116774 683 83.97025 86996 509 86.96118 55293 323 103.94045 19858 116 109.92354 144927 847 111.90756 36362 213 119.95123 17879 105 128.90378 30784 180 129.94778 19714 115 135.89361 33783 197 159.00556 18506 108 186.023 18831 110 223.06261 36820 215 251.16141 17402 102 338.10538 28030 164 641.33817 18817 110 682.35282 33028 193 795.67355 15712 92 924.75137 34660 203 1010.44214 30400 178 1038.62682 32610 191 1053.58349 42922 251 1055.44477 22187 130 1081.56077 21711 127 1109.7232 37189 217 1123.70399 21128 124 1180.67367 18819 110 1192.47365 18237 107 1196.4214 170890 999 1237.64465 19270 113 1249.49506 18517 108 1256.65105 33908 198 1266.7081 17970 105 1324.54253 47179 276 1381.57537 39330 230 1463.96645 20172 118 1478.59186 47246 276 1549.81495 27829 163 1563.66447 36299 212 1577.70481 58750 343 1678.96381 43586 255 1705.73802 33821 198 1755.65013 17157 100 1762.92022 35424 207 //