MassBank Record: AC000725



 Surfactin C; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000725
RECORD_TITLE: Surfactin C; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Tim McDowell, Brian Weselowski, Ze-Chun Yuan, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Surfactin C CH$NAME: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid CH$COMPOUND_CLASS: Natural Product; Bacterial metabolite CH$FORMULA: C53H93N7O13 CH$EXACT_MASS: 1035.68314 CH$SMILES: CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O CH$IUPAC: InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 CH$LINK: INCHIKEY NJGWOFRZMQRKHT-WGVNQGGSSA-N CH$LINK: CAS 24730-31-2 CH$LINK: PUBCHEM CID:443592 CH$LINK: CHEMSPIDER 391754 CH$LINK: COMPTOX DTXSID20893274
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$CHROMATOGRAPHY: RETENTION_TIME 5.05 AC$CHROMATOGRAPHY: NAPS_RTI 1968 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 685.4512 MS$FOCUSED_ION: PRECURSOR_M/Z 1036.6899 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$SPLASH: splash10-000i-6012459012-c6bcb7d9c79a572516e4 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 227.1761 C12H23N2O2+ 3.03 229.1191 C11H13N6+ -2.23 245.1865 C12H25N2O3+ 2.15 326.2447 C19H34O4+ -1.47 328.187 C15H26N3O5+ 0.94 342.2034 C17H24N7O1+ -0.81 352.2491 C6H36N6O10+ 1.11 360.214 C17H26N7O2+ -0.67 370.2596 C21H32N5O1+ -1.47 395.2661 C22H37N1O5+ -1.36 423.261 C23H37N1O6+ -1.29 441.272 C23H39N1O7+ -0.24 455.2891 C25H37N5O3+ 0.01 459.2839 C24H37N5O4+ -0.23 465.3333 C27H41N6O1+ -0.75 483.3441 C27H43N6O2+ -0.23 508.3507 C28H48N2O6+ -0.0 526.3608 C28H50N2O7+ -0.88 536.3455 C29H48N2O7+ -0.21 554.3565 C29H50N2O8+ 0.59 560.4066 C33H50N7O1+ -0.99 572.3663 C29H52N2O9+ -0.76 578.417 C32H56N3O6+ 1.07 586.3844 C31H50N6O5+ 1.15 596.428 C33H54N7O3+ -0.47 667.4398 C35H61N3O9+ -0.66 677.4869 C40H63N5O4+ -0.86 685.4512 C35H63N3O10+ 0.58 695.4968 C39H69N1O9+ 0.13 711.4559 C53H59O1+ -0.28 792.5138 C44H68N6O7+ -0.77 808.5814 C45H80N2O10+ 0.77 810.5223 C41H72N5O11+ 0.02 877.5999 C46H81N6O10+ -1.12 905.5956 C47H81N6O11+ -0.21 923.6083 C49H85N3O13+ 0.65 937.6253 C51H83N7O9+ 0.65 1008.6976 C52H94N7O12+ 2.07 1018.6825 C53H92N7O12+ 2.6 1036.6926 C53H94N7O13+ 2.1 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 86.0974 573759.6875 61 227.1754 749858.875 81 229.1196 345565.25 36 245.186 391063.21875 41 326.2452 447225.59375 47 328.1867 566590.5625 61 342.2037 423152.0 45 352.2487 696101.6875 75 360.2142 434203.625 46 370.2601 403199.125 43 395.2666 376624.6875 40 423.2615 479068.09375 51 441.2721 2294789.5 250 455.2891 438669.375 47 459.284 383245.25 40 465.3337 1045271.6875 113 483.3442 1296637.0 141 508.3507 350493.21875 37 526.3613 381046.625 40 536.3456 474850.375 51 554.3562 1210967.5 131 560.4072 330970.625 35 572.3667 519930.90625 55 578.4164 982934.0625 106 586.3837 340588.8125 36 596.4283 2262547.75 246 667.4402 981979.5625 106 677.4875 558619.3125 60 685.4508 9128676.0 999 695.4967 1239435.125 134 711.4561 613880.75 66 792.5144 529033.375 56 808.5808 665669.75 71 810.5223 416386.90625 44 877.6009 378239.03125 40 905.5958 687949.4375 74 923.6077 1452589.625 158 937.6247 506367.125 54 1008.6955 908289.875 98 1018.6799 1450535.875 157 1036.6904 5683897.5 621 //

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