ACCESSION: MSBNK-AAFC-AC000875
RECORD_TITLE: Malformin A2; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$SPLASH: splash10-0079-9020000000-0f893c2241f64f76a5cd
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  72.0815 C4H10N1+ 9.93
  86.0971 C5H12N1+ 7.71
  91.0549 C7H7+ 7.29
  185.1646 C10H21N2O1+ -1.35
  205.0103 C6H9N2O2S2+ 1.52
  231.0622 C9H15N2O1S2+ 0.72
  259.0568 C10H15N2O2S2+ -0.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0551 4004.9814453125 35
  59.0499 5826.361328125 51
  72.0808 110215.421875 999
  86.0964 107459.21875 973
  91.0542 26629.267578125 240
  185.1648 22316.525390625 201
  205.01 4183.263671875 36
  231.062 45917.921875 415
  259.0569 13198.6484375 118
//