MassBank Record: AC000872



 Malformin A2; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000872
RECORD_TITLE: Malformin A2; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Aspergillus sp.

CH$NAME: Malformin A2 CH$NAME: cyclo[D-Cys(1)-D-Cys(1)-Val-D-Leu-Val] CH$NAME: (1S,4S,7R,10S,13S)-7-(2-methylpropyl)-4,10-di(propan-2-yl)-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H37N5O5S2 CH$EXACT_MASS: 515.2236 CH$SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C CH$IUPAC: InChI=1S/C22H37N5O5S2/c1-10(2)7-13-18(28)26-17(12(5)6)22(32)25-14-8-33-34-9-15(24-19(14)29)20(30)27-16(11(3)4)21(31)23-13/h10-17H,7-9H2,1-6H3,(H,23,31)(H,24,29)(H,25,32)(H,26,28)(H,27,30)/t13-,14-,15-,16+,17+/m1/s1 CH$LINK: INCHIKEY KRQRRZFXHYYNSO-MTSZKFMLSA-N CH$LINK: PUBCHEM CID:14759319 CH$LINK: COMPTOX DTXSID80894005
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.26 AC$CHROMATOGRAPHY: NAPS_RTI 993 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 516.2312 MS$FOCUSED_ION: PRECURSOR_M/Z 516.2303 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-014i-0000390000-2df4bbe739842d354285 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0547 C7H7+ 5.1 417.1611 C22H27N1O5S1+ 1.57 471.2079 C21H35N4O4S2+ -3.23 488.2369 C21H38N5O4S2+ 1.9 516.2312 C22H38N5O5S2+ 0.62 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 91.0542 12904.3798828125 74 417.1604 28504.966796875 165 471.2094 19560.416015625 113 474.8356 13400.599609375 77 488.236 7047.580078125 40 516.2309 170903.671875 999 //

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