ACCESSION: MSBNK-AAFC-AC000880
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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 141.0653
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: splash10-006x-0910000000-8e514a9e6c74e965c02f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
97.0391 C2H3N5- -2.82
109.0391 C3H3N5- -2.51
111.0182 C2H9N1S2- 0.09
111.0546 C3H5N5- -3.84
125.0704 C4H7N5- -2.22
126.0001 C3H2N4S1- -3.56
139.0498 C4H5N5O1- -0.98
139.0859 C5H9N5- -3.09
141.0653 C4H15N1S2- 1.09
141.0757 C2H11N3O4- 1.55
143.027 C3H5N5S1- -0.67
155.0812 C5H9N5O1- -0.26
167.0814 C6H9N5O1- 0.96
171.0585 C5H9N5S1- 0.58
173.074 C5H11N5S1- -0.3
174.9547 C8H1N1S2- -5.04
193.1331 C9H15N5- -0.96
208.108 C8H20N2S2- 3.14
210.0875 C7H18N2O1S2- 4.26
211.144 C9H17N5O1- 0.72
219.1495 C5H23N4O3S1- -0.57
254.1505 C4H24N5O5S1- 0.63
353.218 C15H35N3O2S2- 1.06
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
64.9508 6939.19287109375 52
71.9897 6185.94580078125 46
74.0054 20900.146484375 159
97.0394 10925.7900390625 82
100.0211 25472.87890625 194
109.0394 38908.26953125 297
111.0182 6401.03076171875 48
111.055 14611.6484375 111
125.0707 4471.0673828125 33
126.0005 41136.67578125 314
139.0499 4370.44775390625 32
139.0863 11019.5478515625 83
141.0651 130215.140625 999
141.0755 6122.75732421875 46
143.0271 31454.82421875 240
146.9595 15555.8623046875 118
155.0812 5188.05419921875 38
167.0812 29786.646484375 227
171.0584 12874.185546875 97
173.0741 4471.17333984375 33
174.9556 84096.09375 644
193.1333 5211.087890625 39
208.1073 12618.146484375 95
210.0866 12405.751953125 94
211.1438 15080.990234375 114
219.1496 4254.439453125 31
254.1503 12992.158203125 98
353.2176 17387.240234375 132
//
