ACCESSION: MSBNK-AAFC-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
//