ACCESSION: MSBNK-JEOL_Ltd-JEL00008
RECORD_TITLE: P14R; 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$NAME: P14R
CH$NAME: H-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Pro-Arg-OH
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₇₆H₁₁₂N₁₈O₁₆
CH$EXACT_MASS: 1532.85037
CH$SMILES: C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N9CCC[C@H]9C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
CH$IUPAC: InChI=1S/C76H112N18O16/c77-76(78)80-32-2-17-47(75(109)110)81-61(95)48-18-3-33-82(48)63(97)50-20-5-35-84(50)65(99)52-22-7-37-86(52)67(101)54-24-9-39-88(54)69(103)56-26-11-41-90(56)71(105)58-28-13-43-92(58)73(107)60-30-15-45-94(60)74(108)59-29-14-44-93(59)72(106)57-27-12-42-91(57)70(104)55-25-10-40-89(55)68(102)53-23-8-38-87(53)66(100)51-21-6-36-85(51)64(98)49-19-4-34-83(49)62(96)46-16-1-31-79-46/h46-60,79H,1-45H2,(H,81,95)(H,109,110)(H4,77,78,80)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
CH$LINK: INCHIKEY AMBNRFRUCBCQJU-UQJSGETGSA-N
CH$LINK: PUBCHEM CID:102150290

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 1533.85765

PK$SPLASH: splash10-014i-7923211111-2857e4723f4a1ae8f52e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
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  86.9955 21589 58
  97.96648 42134 112
  124.00446 54420 145
  125.98812 64507 172
  152.06736 61166 163
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//