ACCESSION: MSBNK-MSSJ-MSJ00017
RECORD_TITLE: VAL-HIS-LEU-THR-PRO-VAL-GLU-LYS; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (Created 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 CID:14818845
CH$LINK: INCHIKEY FTEIMYUBKWFJIG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90904149

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
//