MassBank Record: AC000734



 Surfactin B; 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: AC000734
RECORD_TITLE: Surfactin B; 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$NAME: Surfactin B CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 4.88 AC$CHROMATOGRAPHY: NAPS_RTI 1890 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 685.4506 MS$FOCUSED_ION: PRECURSOR_M/Z 1022.6742 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$SPLASH: splash10-0079-5012449101-a90c957c0c4ca31c6135 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 227.1758 C12H23N2O2+ 1.71 229.1186 C10H17N2O4+ 1.41 245.1865 C12H25N2O3+ 2.15 326.2445 C17H32N3O3+ 2.07 328.1872 C15H26N3O5+ 1.55 338.2336 C20H28N5+ -0.98 342.2029 C16H28N3O5+ 1.63 356.2435 C19H34N1O5+ 0.96 360.2135 C16H30N3O6+ 1.65 395.2659 C20H35N4O4+ 1.56 423.2622 C9H39N6O12+ 0.45 441.2719 C23H39N1O7+ -0.47 451.3172 C11H45N7O11+ 0.17 455.2869 C22H39N4O6+ 1.08 459.2824 C23H41N1O8+ -0.59 469.3279 C11H47N7O12+ 0.46 508.35 C26H46N5O5+ 1.28 526.3604 C26H48N5O6+ 0.93 536.3427 C26H50N1O10+ -0.42 546.3908 C31H52N3O5+ 1.16 554.3525 C24H50N4O10+ 0.66 564.4022 C33H56O7+ 0.21 572.3667 C29H52N2O9+ -0.06 582.4125 C32H52N7O3+ -0.22 663.4691 C36H63N4O7+ -0.06 667.4368 C45H55N4O1+ -0.41 679.4285 C37H61N1O10+ -0.75 681.4803 C36H65N4O8+ 0.87 685.4506 C35H63N3O10+ -0.29 695.4969 C39H69N1O9+ 0.28 697.4395 C37H63N1O11+ -0.1 778.4976 C42H70N2O11+ 0.23 794.5638 C42H76N5O9+ 0.04 796.5066 C40H70N5O11+ -0.04 810.5225 C41H72N5O11+ 0.26 863.5846 C45H79N6O10+ -0.73 891.582 C48H81N3O12+ 0.57 909.5923 C48H83N3O13+ 0.27 923.6061 C47H83N6O12+ -0.27 994.6816 C51H92N7O12+ 1.75 1004.6657 C52H90N7O12+ 1.49 1022.6767 C52H92N7O13+ 1.89 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 86.0973 305861.28125 64 227.1754 475235.78125 101 229.1183 161660.703125 33 245.186 235868.9375 49 326.2438 232879.625 49 328.1867 328406.125 69 338.2339 370412.09375 78 342.2023 231224.53125 48 356.2432 233153.03125 49 360.2129 256037.296875 54 395.2653 236167.9375 49 423.262 260911.90625 55 441.2721 1274633.5 273 451.3171 530079.875 113 455.2864 196033.9375 41 459.2827 250129.703125 52 469.3277 737446.0 157 508.3494 171735.4375 35 526.3599 185751.421875 38 536.3429 194420.4375 40 546.3902 194434.328125 40 554.3521 622511.125 132 564.4021 513271.21875 109 572.3667 259030.265625 54 582.4126 1224383.75 262 663.4691 310059.96875 65 667.4371 551280.8125 117 679.429 155370.34375 32 681.4797 690269.6875 147 685.4508 4646841.0 999 695.4967 153349.46875 32 697.4396 316079.40625 67 778.4974 245436.171875 51 794.5638 326495.21875 69 796.5066 247451.015625 52 810.5223 159458.890625 33 863.5852 196405.578125 41 891.5815 352538.90625 74 909.5921 666943.625 142 923.6064 229816.015625 48 994.6799 427684.0625 91 1004.6642 712591.75 152 1022.6748 2783818.75 598 //

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