MassBank Record: JEL00016



 JSTX-3; MALDI-TOFTOF; MS2; CE: 20kV; [M+K]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00016
RECORD_TITLE: JSTX-3; MALDI-TOFTOF; MS2; CE: 20kV; [M+K]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: JSTX-3 CH$NAME: Nephila clavata toxin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C27H47N7O6 CH$EXACT_MASS: 565.35878 CH$SMILES: [C@@]([H])(CC(N)=O)(NC(=O)Cc(c1)c(O)cc(O)c1)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN CH$IUPAC: InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1 CH$LINK: CAS 112163-33-4 CH$LINK: INCHIKEY SJLRBGDPTALRDM-QFIPXVFZSA-N CH$LINK: COMPTOX DTXSID50149933 CH$LINK: PUBCHEM CID:119582
AC$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 604.32194
PK$SPLASH: splash10-000i-2791310000-bde77461429c9da2735f PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 30.09848 129666 74 39.00389 549761 314 40.02808 201035 115 41.08235 102802 59 44.07862 103031 59 56.04815 169307 97 56.99965 223447 128 82.05519 386009 221 84.11745 421924 241 97.05224 120636 69 98.05365 397971 228 99.12135 116415 67 110.07607 363645 208 111.01753 176952 101 112.07882 159784 91 123.06208 144275 83 124.09057 174222 100 125.09058 521330 298 126.08095 187880 107 137.0957 185167 106 138.08326 236616 135 139.09167 217251 124 140.08168 131027 75 151.04762 156177 89 152.06613 171797 98 153.06687 314883 180 153.99139 151714 87 161.03542 348327 199 162.05267 168573 96 163.04221 140529 80 165.08934 226723 130 166.07086 223849 128 167.08158 379919 217 168.12133 135067 77 169.10758 220613 126 178.08199 117447 67 179.08413 207361 119 181.0916 186455 107 182.1164 127076 73 183.1273 444622 254 188.04613 101600 58 189.05776 163718 94 191.09114 100886 58 193.10451 281488 161 194.15247 191107 109 195.14902 334664 191 196.16363 240400 137 197.05742 263800 151 205.10857 123637 71 206.09601 320511 183 207.14675 107891 62 209.13028 580448 332 210.18374 182710 104 211.14263 672549 385 212.26735 207450 119 219.14426 127999 73 221.13687 268182 153 223.12545 601700 344 224.16393 450972 258 232.13655 369432 211 233.07015 119061 68 236.17154 100590 58 237.1899 684854 392 238.15276 495913 284 239.09507 203569 116 240.29242 125920 72 248.16241 118875 68 249.17709 470527 269 250.18578 478129 273 252.10505 276127 158 255.23226 108913 62 263.153 144225 82 264.13054 180227 103 265.1031 101103 58 268.18507 101085 58 278.18878 125300 72 280.16032 740966 424 292.10938 852101 487 352.2145 196300 112 362.1328 125693 72 368.30849 236512 135 395.32014 557357 319 420.30556 134233 77 437.36861 1746760 999 454.40274 286528 164 459.3014 409739 234 474.26044 331115 189 480.39835 438143 251 488.26792 423107 242 530.2275 168803 97 545.23869 105967 61 578.42977 839404 480 //

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