MassBank Record: AC000739



 Surfactin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000739
RECORD_TITLE: Surfactin B; LC-ESI-ITFT; MS2; CE: 40; 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.88 AC$CHROMATOGRAPHY: NAPS_RTI 1890 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 391.2691 MS$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$SPLASH: splash10-000x-0009422310-4d3e1c4da6b365944f5d PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 267.1693 C12H21N5O2+ 1.24 320.2319 C16H28N6O1+ -0.04 347.2426 C17H29N7O1+ -0.6 348.2265 C17H28N6O2+ -0.92 360.2155 C19H28N4O3+ -0.26 365.2536 C19H36N1O4Na1+ -0.19 366.2372 C17H30N6O3+ -0.5 368.1798 C15H24N6O5+ -1.22 375.2742 C20H39O6+ 0.19 391.2691 C20H39O7+ 0.16 445.3047 C24H39N5O3+ -0.11 463.254 C23H38N1O7Na1+ -0.11 481.2647 C23H40N1O8Na1+ 0.18 558.3896 C18H57N5O12Na1+ 0.04 585.3985 C30H55N3O8+ 0.22 594.3488 C29H51N2O9Na1+ 0.2 604.4 C39H53N2O2Na1+ 0.06 657.4578 C23H66N6O13Na1+ -0.29 684.4691 C52H60+ 0.13 702.4813 C40H66N2O8+ -0.13 703.4637 C38H63N4O8+ -0.5 707.4331 C49H57N1O3+ -0.33 712.4987 C38H67N5O6Na1+ 0.45 728.4953 C40H66N5O7+ -0.54 800.4797 C42H69N2O11Na1+ 0.41 818.4905 C42H68N5O11+ -0.59 931.5735 C48H82N3O13Na1+ -0.53 1044.6599 C52H91N7O13Na1+ 3.05 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 267.169 248102.875 115 320.2319 1070177.75 501 347.2428 129597.28125 59 348.2268 174333.21875 80 360.2156 229696.640625 106 365.2537 584774.6875 273 366.2374 209493.765625 97 368.1802 194706.765625 90 375.2741 272747.21875 127 391.269 2128886.5 999 445.3047 109542.3125 50 463.2541 667994.8125 312 481.2646 1593851.125 747 558.3896 343930.28125 160 585.3984 73027.8203125 33 594.3487 780323.125 365 604.4 113891.6015625 52 657.458 978319.6875 458 684.469 123374.1875 56 702.4814 164229.734375 76 703.4641 155320.875 71 707.4333 285476.75 133 712.4984 99902.1328125 45 728.4957 1055070.75 494 800.4794 263403.09375 122 818.491 616763.8125 288 931.574 233262.015625 108 1044.6567 95604.59375 43 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)