ACCESSION: MSBNK-AAFC-AC000881
RECORD_TITLE: Malformin A2; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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 141.0654
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: splash10-006y-2900000000-a49a7697b984f71b1e2f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
97.0389 C2H3N5- -4.88
109.039 C3H3N5- -3.43
111.0181 C2H9N1S2- -0.81
111.055 C3H5N5- -0.23
115.0858 C3H9N5- -4.61
124.026 C3H10N1S2- -0.13
125.0704 C4H7N5- -2.22
126.0003 C3H2N4S1- -1.97
139.0859 C5H9N5- -3.09
141.0654 C4H7N5O1- -1.33
143.0268 C3H5N5S1- -2.07
150.0549 C6H6N4O1- 1.39
155.0806 C5H17N1S2- -1.28
165.1017 C7H11N5- -1.71
167.0813 C6H9N5O1- 0.36
171.0585 C5H9N5S1- 0.58
174.9543 C8H1N1S2- -7.33
191.118 C9H13N5- 1.92
193.1324 C8H19N1O4- 2.33
211.144 C9H17N5O1- 0.72
465.0428 C22H15N3O5S2- -6.53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
64.9507 18623.388671875 194
71.9896 15298.7763671875 159
73.9689 5010.85009765625 51
74.0054 36717.453125 385
97.0022 4411.18896484375 45
97.0394 11814.873046875 123
98.0108 3102.004638671875 31
99.9845 5936.43017578125 61
100.0207 15446.08984375 161
109.0394 42765.90234375 449
111.0182 16398.833984375 171
111.055 5687.1904296875 58
115.0863 18193.83984375 190
118.9653 4612.95068359375 47
124.026 6798.1630859375 70
125.0707 15232.25 159
126.0005 38381.87109375 402
127.7802 3125.91162109375 31
139.0863 15478.099609375 161
141.0656 95027.7265625 999
143.0271 11790.7548828125 123
146.9597 54809.62890625 575
150.0547 4245.046875 43
155.0808 12784.0087890625 133
165.102 3731.901611328125 38
167.0812 19337.541015625 202
171.0584 5067.7021484375 52
174.9556 36095.07421875 378
191.1176 4953.58056640625 51
193.132 6837.236328125 70
211.1438 6187.3466796875 64
334.3951 3452.59765625 35
459.4125 3063.832763671875 31
465.0458 3421.4765625 35
//
