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MassBank Record: MSBNK-JEOL_Ltd-JEL00008

P14R; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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.
  69.95607 375065 999
  86.9955 21589 58
  97.96648 42134 112
  124.00446 54420 145
  125.98812 64507 172
  152.06736 61166 163
  165.07498 91008 242
  167.08895 52926 141
  193.04971 67630 180
  195.09077 139973 373
  249.11628 20595 55
  264.12197 30081 80
  270.17826 20817 55
  292.04793 22812 61
  326.21774 29294 78
  361.2171 34019 91
  367.15967 31564 84
  423.21498 42507 113
  458.20072 41752 111
  464.21457 57836 154
  520.24503 55522 148
  555.29298 26675 71
  561.31129 56616 151
  617.35321 61040 163
  658.37543 87496 233
  714.41221 50217 134
  755.44231 80580 215
  811.40306 58470 156
  852.39225 68661 183
  908.36298 53844 143
  949.45585 62956 168
  1005.42734 52167 139
  1046.4701 71088 189
  1102.42496 35506 95
  1143.61166 65886 175
  1199.52433 39244 105
  1240.59319 34815 93
  1296.66854 22607 60
  1337.68694 26234 70
  1338.70308 74231 198
  1339.70038 88178 235
  1435.46099 21858 58
  1436.34816 22703 60
  1491.45823 24141 64
//

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