MassBank Record: AC000878



 Malformin A2; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000878
RECORD_TITLE: Malformin A2; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 480.2281 MS$FOCUSED_ION: PRECURSOR_M/Z 514.2169 MS$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: splash10-000y-0512920000-a1366dededd540b38f4a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 109.0389 C3H3N5- -4.35 126.0 C3H2N4S1- -4.35 141.0654 C4H7N5O1- -1.33 143.027 C3H5N5S1- -0.67 174.9547 C8H1N1S2- -5.04 242.9424 C8H3O5S2- -1.29 336.1928 C17H26N3O4- -0.21 353.2183 C15H35N3O2S2- 1.91 405.2144 C20H29N4O5- 0.17 437.2225 C21H33N4O4S1- -0.67 446.2397 C22H32N5O5- -2.64 448.255 C22H34N5O5- -3.41 480.2281 C22H34N5O5S1- -1.04 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 91.8257 4366.470703125 39 100.021 12994.8310546875 118 109.0394 6191.94677734375 55 126.0005 10867.9921875 98 141.0656 62791.6640625 574 143.0271 54077.14453125 494 174.9556 41589.7578125 380 242.9427 53224.59375 487 310.9318 4811.22705078125 43 336.1929 16117.2021484375 146 353.2176 57431.01953125 525 405.2143 4043.377197265625 36 437.2228 78973.3828125 723 446.2409 56375.875 515 448.2565 49419.546875 452 480.2286 109058.2421875 999 514.2159 67968.46875 622 //

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