MassBank Record: AC000622

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Stachybocin C; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000622
RECORD_TITLE: Stachybocin C; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Stachybocin C
CH$NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-6-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C52H70N2O11
CH$EXACT_MASS: 898.4979700000000093496055342257022857666015625
CH$SMILES: C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@@H](CCCCN6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)C(=O)O)O)(CC[C@H](C2(C)C)O)C
CH$IUPAC: InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
CH$LINK: INCHIKEY GBUQOBUNFQDAQG-CRDDFVEESA-N
CH$LINK: KNAPSACK C00016149
CH$LINK: PUBCHEM CID:10677176

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1456
AC$CHROMATOGRAPHY: RETENTION_TIME 4.07
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 244.0955
MS$FOCUSED_ION: PRECURSOR_M/Z 899.5047
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$SPLASH: splash10-0006-1794200000-8a14ebf664994c0bf1f7
PK$ANNOTATION: 81.0702 C6H9+ 3.85
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  81.0699 454592.96875 50
  82.0651 364130.125 40
  84.0808 432223.03125 47
  93.0699 346585.6875 38
  95.0855 836223.125 93
  107.0855 729736.75 81
  109.1012 677496.3125 75
  119.0855 562681.125 62
  121.1012 802062.875 89
  133.1012 1180926.0 132
  135.1168 441212.46875 48
  147.1168 378036.8125 41
  149.1325 519543.375 57
  175.1481 289392.875 31
  178.0499 2890030.5 326
  180.0655 547243.6875 60
  187.1481 370222.5625 40
  189.1638 1345373.875 151
  190.0499 1998501.375 225
  191.0577 520432.84375 57
  192.0655 2883582.0 325
  205.1587 321347.59375 35
  216.0655 587270.625 65
  216.0992 650771.0 72
  218.0812 662309.8125 73
  226.0836 562961.5625 62
  228.0992 380088.28125 42
  230.0812 960995.0 107
  232.0968 636497.75 71
  242.0812 798725.5625 89
  243.0863 950914.0625 106
  244.0968 8835382.0 999
  245.102 756746.1875 84
  246.1098 1020580.9375 114
  256.0968 397428.875 43
  282.1125 283004.21875 31
  296.1254 356814.4375 39
  366.2064 311346.84375 34
  368.2193 2179722.75 245
  380.2193 2362297.0 266
  384.2143 1018331.375 114
  396.2143 3267903.25 368
  398.2299 310055.75 34
  408.2507 336502.96875 37
  414.2248 672535.6875 75
  421.1367 1125579.625 126
  432.2507 499587.0625 55
  434.2663 1230422.125 138
  448.2456 296575.875 32
  450.2612 601642.8125 67
//