MassBank Record: AC000738



 Surfactin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000738
RECORD_TITLE: Surfactin B; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
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$NAME: Surfactin B CH$NAME: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-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: C52H91N7O13 CH$EXACT_MASS: 1021.66749 CH$SMILES: CC(C)CCCCCCCC[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$IUPAC: InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1 CH$LINK: INCHIKEY DDULCZLFAKVKJB-JIXKVBNCSA-N CH$LINK: PUBCHEM CID:46226665 CH$LINK: CHEMSPIDER 28533731
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 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$CHROMATOGRAPHY: RETENTION_TIME 4.88 AC$CHROMATOGRAPHY: NAPS_RTI 1890 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 320.2319 MS$FOCUSED_ION: PRECURSOR_M/Z 1044.6562 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00dl-0219100000-be763d540b00fc88a49a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 108.0792 C5H11N1Na1+ 7.59 152.0323 C5H7N1O3Na1+ 3.25 154.0844 C6H10N4O1+ -3.27 156.0274 C4H4N4O3+ -2.36 164.0687 C7H11N1O2Na1+ 3.05 221.1633 C11H19N5+ -0.9 248.1742 C12H20N6+ -0.78 255.0964 C10H12N6O1Na1+ -0.26 263.137 C12H20N2O3Na1+ 1.47 267.1689 C12H21N5O2+ -0.26 278.1847 C13H22N6O1+ -0.92 320.2319 C16H28N6O1+ -0.04 332.2213 C6H35N3O10Na1+ -0.43 347.2419 C17H32N4O2Na1+ 0.41 348.226 C17H31N3O3Na1+ 0.66 360.2154 C19H28N4O3+ -0.53 365.2536 C19H36N1O4Na1+ -0.19 366.2376 C18H29N7Na1+ -0.19 368.18 C15H24N6O5+ -0.67 376.1855 C18H23N7O1Na1+ -0.32 378.2261 C19H30N4O4+ -0.14 391.2692 C21H38N1O4Na1+ -0.31 422.191 C19H25N7O3Na1+ -0.22 431.2658 C24H34N5O1Na1+ 0.54 445.3051 C25H38N6Na1+ 0.15 481.2651 C23H40N1O8Na1+ 1.01 491.3117 C27H43N2O6+ 0.26 558.3886 C30H50N6O4+ -0.38 657.4604 C25H65N6O13+ 0.01 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 86.0974 131288.0 82 108.0784 98224.09375 61 152.0318 99689.40625 62 154.0849 115088.578125 72 156.0278 256871.921875 162 164.0682 303331.84375 192 221.1635 122148.671875 76 248.1744 111808.265625 70 255.0965 91098.0546875 57 263.1366 51376.16015625 31 267.169 306295.375 194 278.185 95298.5 59 320.2319 1567339.125 999 332.2214 63135.5 39 347.2418 83435.9140625 52 348.2258 55695.625 34 360.2156 389855.03125 247 365.2537 213835.625 135 366.2377 219366.046875 138 368.1802 134122.75 84 376.1856 53856.2734375 33 378.2262 114008.109375 71 391.2693 926838.3125 590 422.1911 60472.4140625 37 431.2656 54682.01171875 33 445.305 158735.6875 100 481.2646 193035.71875 122 491.3116 53493.2890625 33 558.3888 107139.6328125 67 657.4604 82120.7109375 51 //

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