MassBank Record: AC000874



 Malformin A2; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000874
RECORD_TITLE: Malformin A2; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 72.0815 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: splash10-0079-9241000000-484077ca520a420b18e9 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 72.0815 C4H10N1+ 9.93 86.0971 C5H12N1+ 7.71 91.0548 C7H7+ 6.19 140.1435 C9H18N1+ 0.77 165.0964 C4H21O2S2+ -8.24 185.1649 C10H21N2O1+ 0.27 213.1598 C11H21N2O2+ 0.19 231.0627 C3H13N5O5S1+ -2.0 259.0573 C18H11S1+ -1.2 304.0778 C17H12N4S1+ 0.28 344.1459 C15H26N3O2S2+ -0.58 372.1401 C22H20N4S1+ -0.6 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 51.4932 2779.42431640625 34 55.055 2786.593017578125 35 59.05 3317.173095703125 41 72.0808 77206.5078125 999 86.0964 74147.375 959 91.0542 29051.080078125 375 109.9761 2970.194091796875 37 140.1434 3117.10400390625 39 165.0978 2777.37890625 34 185.1648 44988.94921875 581 213.1598 18822.55078125 242 231.0632 22770.130859375 293 232.9284 14048.759765625 180 250.938 3781.256591796875 47 259.0576 32885.51953125 424 287.7769 3140.1611328125 39 304.0777 26214.177734375 338 344.1461 3651.681640625 46 372.1403 5539.5263671875 70 514.3874 4046.594482421875 51 //

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