MassBank Record: JEL00008



 P14R; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00008
RECORD_TITLE: P14R; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (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 //