MassBank Record: MSJ00017



 VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00017
RECORD_TITLE: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_10 MS1 data
COMMENT: [MS2] MSJ00018

CH$NAME: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS CH$COMPOUND_CLASS: Natural Product; Peptides CH$FORMULA: C42H71N11O12 CH$EXACT_MASS: 921.52837 CH$SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)C)N CH$IUPAC: InChI=1S/C42H71N11O12/c1-21(2)17-28(49-36(58)29(18-25-19-45-20-46-25)50-39(61)32(44)22(3)4)37(59)52-34(24(7)54)41(63)53-16-10-12-30(53)38(60)51-33(23(5)6)40(62)47-26(13-14-31(55)56)35(57)48-27(42(64)65)11-8-9-15-43/h19-24,26-30,32-34,54H,8-18,43-44H2,1-7H3,(H,45,46)(H,47,62)(H,48,57)(H,49,58)(H,50,61)(H,51,60)(H,52,59)(H,55,56)(H,64,65) CH$LINK: CHEMSPIDER 11455640 CH$LINK: PUBCHEM 14818845 CH$LINK: INCHIKEY FTEIMYUBKWFJIG-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific) AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-00di-0000000009-7c6c15e9704a27fa49e5 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 922.53505 7348747 999 923.53818 3546202 482 924.54084 1022476 139 925.54322 198532 27 926.5462 3915 1 927.51089 4753 1 //