MassBank Record: JEL00015



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

ACCESSION: JEL00015
RECORD_TITLE: JSTX-3; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
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$LINK: INCHIKEY SJLRBGDPTALRDM-QFIPXVFZSA-N
AC$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 588.34800
PK$SPLASH: splash10-00di-9245420000-a07fdc0f1a5b3ddc83a1 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 23.01013 9811789 999 28.08119 120369 12 30.04241 299805 31 41.08321 105295 11 42.073 119170 12 44.0761 222130 23 55.09504 100575 10 70.10118 101469 10 81.05627 128402 13 84.13532 375738 38 95.11314 172630 18 108.08254 116263 12 109.11518 766324 78 122.11782 292718 30 123.10572 577210 59 136.1205 104723 11 137.1329 172935 18 151.11274 139824 14 165.11357 108823 11 166.10493 257435 26 179.17327 245517 25 180.15149 251234 26 194.17084 324329 33 208.21613 150775 15 216.12865 1309355 133 222.21095 128311 13 236.1834 101014 10 252.21041 132201 13 259.11973 1173320 119 260.11949 247804 25 265.24718 709159 72 273.14593 454156 46 279.28594 408265 42 287.14656 821831 84 293.25382 544334 55 301.16748 418865 43 307.24643 206594 21 315.19476 173071 18 317.13279 218355 22 322.27086 195828 20 324.25977 192983 20 329.19468 160752 16 330.15528 959989 98 331.14305 111042 11 344.19556 572916 58 345.12414 170886 17 350.25776 352223 36 358.18366 695639 71 359.1647 100781 10 372.19598 260472 27 378.31558 716395 73 379.26727 261200 27 386.1788 187756 19 387.17668 273116 28 388.15206 123751 13 389.23279 163811 17 393.34574 126399 13 400.21865 152382 16 415.20679 478220 49 416.20045 202017 21 421.34728 274664 28 431.23889 294471 30 438.39946 625813 64 443.23979 1059837 108 444.19606 247119 25 458.25512 597284 61 459.17475 104188 11 460.23026 109019 11 464.34045 337120 34 472.27841 962698 98 486.2618 199927 20 500.31283 276297 28 512.2949 283627 29 514.26741 331978 34 529.20068 209833 21 543.30983 609598 62 557.20395 212435 22 563.0786 1797716 183 //