MassBank Record: MSJ00023

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Aloxistatin; MALDI-QIT; MS2; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: MSJ00023
RECORD_TITLE: Aloxistatin; MALDI-QIT; MS2; [M+H]+
DATE: 2016.01.19 (Created 2014.07.23)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_13 MS2 data

CH$NAME: Aloxistatin
CH$NAME: est.
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H30N2O5
CH$EXACT_MASS: 342.21547
CH$SMILES: CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
CH$IUPAC: InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1
CH$LINK: CHEMSPIDER 59098
CH$LINK: PUBCHEM CID:65663
CH$LINK: INCHIKEY SRVFFFJZQVENJC-IHRRRGAJSA-N
CH$LINK: COMPTOX DTXSID00904150

AC$INSTRUMENT: AXIMA QIT (Shimadzu)
AC$INSTRUMENT_TYPE: MALDI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 200-500-650 (Argon)
AC$MASS_SPECTROMETRY: IONIZATION MALDI
AC$MASS_SPECTROMETRY: MATRIX ,5-Dihydroxybenzoic acid (DHB) / 50% MeOH with 0.1% Trifluoroacetic acid (TFA)

MS$FOCUSED_ION: PRECURSOR_M/Z 343.22384
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0290000000-9133ca249e58341ff567
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  172.0976 22.1961 387
  200.092 4.7788 83
  211.18 7.0107 122
  228.1229 25.3032 441
  246.1331 57.3151 999
  343.22371 10.2811 179
//