MassBank Record: AC000873



 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: AC000873
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 417.1626 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: splash10-00ri-8447900000-2477e01a40ba89f05fea PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0971 C5H12N1+ 7.71 91.0548 C7H7+ 6.19 93.1266 C3H15N3+ 5.86 148.1923 C8H24N2+ -7.54 185.1646 C10H21N2O1+ -1.35 213.1606 C5H27N1O5S1+ 0.72 232.2465 C8H32N4O3+ -1.71 259.0562 C8H13N5O1S2+ 2.35 304.0787 C11H18N3O3S2+ 0.98 344.1435 C12H28N2O5S2+ 0.26 358.1233 C20H22O4S1+ -0.1 372.1408 C16H26N3O3S2+ -0.56 389.1649 C21H27N1O4S1+ -1.63 403.1456 C22H21N5O1S1+ -1.31 417.1626 C17H29N4O4S2+ 0.32 443.2124 C20H35N4O3S2+ -4.77 471.2077 C21H35N4O4S2+ -3.66 488.2356 C21H38N5O4S2+ -0.76 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 59.0501 4770.40625 130 62.9948 2453.381591796875 66 72.0816 18684.337890625 512 85.396 2543.369140625 68 86.0964 27636.83984375 758 91.0542 22873.1796875 627 91.2691 2401.4130859375 64 93.1261 2870.859130859375 77 105.031 3171.73291015625 86 108.7024 3039.918212890625 82 126.2289 2734.73974609375 74 132.5927 2763.442626953125 74 148.1934 3088.88916015625 83 153.672 3019.901611328125 81 185.1648 30011.390625 823 213.1604 25796.97265625 707 226.343 2834.680419921875 76 232.2469 2807.62744140625 76 259.0556 11125.9619140625 304 304.0784 28510.30078125 782 344.1434 4139.291015625 112 358.1233 5256.142578125 143 372.141 30332.451171875 832 389.1655 3288.11279296875 89 403.1461 12072.814453125 330 417.1625 36387.57421875 999 443.2145 3158.1357421875 85 471.2094 16766.90625 459 474.8348 4033.4375 109 488.236 15050.7451171875 412 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)