MassBank Record: AC000734

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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)

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$EXACT_MASS: 1021.667490000000043437466956675052642822265625
CH$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: CHEMSPIDER 28533731
CH$LINK: INCHIKEY DDULCZLFAKVKJB-JIXKVBNCSA-N
CH$LINK: PUBCHEM CID:46226665

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1890
AC$CHROMATOGRAPHY: RETENTION_TIME 4.88
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0079-5012449101-a90c957c0c4ca31c6135
PK$ANNOTATION: 227.1758 C12H23N2O2+ 1.71
  572.3667 C29H52N2O9+ -0.06
  663.4691 C36H63N4O7+ -0.06
  794.5638 C42H76N5O9+ 0.04
  796.5066 C40H70N5O11+ -0.04
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
//