ACCESSION: MSBNK-AAFC-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
//
