ACCESSION: MSBNK-JEOL_Ltd-JEL00037
RECORD_TITLE: Mastoparan, Vespula lewisii; MALDI-TOFTOF; MS2; CE: 20kV; [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$NAME: Mastoparan, Vespula lewisii
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇₀H₁₃₁N₁₉O₁₅
CH$EXACT_MASS: 1478.00720
CH$SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)N
CH$IUPAC: InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1
CH$LINK: INCHIKEY MASXKPLGZRMBJF-MVSGICTGSA-N
CH$LINK: PUBCHEM CID:6324633

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 1479.01448

PK$SPLASH: splash10-003j-9542011100-3ee661453e059f3c4629
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  44.0212 73060 161
  84.04353 452385 999
  86.05806 426929 943
  129.0731 274766 607
  200.17636 116852 258
  228.24864 182428 403
  256.20941 52788 117
  540.32403 118438 262
  653.23249 49132 108
  696.55918 61507 136
  724.53 45847 101
  795.57714 90130 199
  880.55892 70983 157
  908.66604 54097 119
  950.70135 40608 90
  1107.61247 143512 317
  1150.82206 78965 174
  1192.9737 78273 173
  1235.63751 125519 277
  1348.93673 245222 542
//