ACCESSION: MSBNK-AAFC-AC000878
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$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 480.2281
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: splash10-000y-0512920000-a1366dededd540b38f4a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
109.0389 C3H3N5- -4.35
126.0 C3H2N4S1- -4.35
141.0654 C4H7N5O1- -1.33
143.027 C3H5N5S1- -0.67
174.9547 C8H1N1S2- -5.04
242.9424 C8H3O5S2- -1.29
336.1928 C17H26N3O4- -0.21
353.2183 C15H35N3O2S2- 1.91
405.2144 C20H29N4O5- 0.17
437.2225 C21H33N4O4S1- -0.67
446.2397 C22H32N5O5- -2.64
448.255 C22H34N5O5- -3.41
480.2281 C22H34N5O5S1- -1.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
91.8257 4366.470703125 39
100.021 12994.8310546875 118
109.0394 6191.94677734375 55
126.0005 10867.9921875 98
141.0656 62791.6640625 574
143.0271 54077.14453125 494
174.9556 41589.7578125 380
242.9427 53224.59375 487
310.9318 4811.22705078125 43
336.1929 16117.2021484375 146
353.2176 57431.01953125 525
405.2143 4043.377197265625 36
437.2228 78973.3828125 723
446.2409 56375.875 515
448.2565 49419.546875 452
480.2286 109058.2421875 999
514.2159 67968.46875 622
//
