MassBank Record: AC000614

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Stachybocin B; 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: AC000614
RECORD_TITLE: Stachybocin B; 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$NAME: Stachybocin B
CH$NAME: (2S)-6-[(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]-2-[(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)CCCC[C@@H](C(=O)O)N6CC7=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)O)(CC[C@H](C2(C)C)O)C
CH$IUPAC: InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-35(55)19-28-32(41(30)64-51)24-53(44(28)60)18-10-9-11-34(46(62)63)54-25-33-29(45(54)61)20-36(56)31-22-52(65-42(31)33)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
CH$LINK: INCHIKEY ZRTGPZGAMCJZNA-CRDDFVEESA-N
CH$LINK: KNAPSACK C00016148
CH$LINK: PUBCHEM CID:10509958

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$FOCUSED_ION: BASE_PEAK 244.0958
MS$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$SPLASH: splash10-0006-1894200000-f68ec12cd8e8fb273b87
PK$ANNOTATION: 67.0548 C5H7+ 8.41
  107.0855 C8H11+ -0.37
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0542 3768648.0 31
  81.0699 5941154.0 49
  82.0651 5380232.5 44
  84.0808 6080476.0 50
  93.0699 5135854.0 42
  95.0855 12044770.0 101
  107.0855 10665694.0 89
  109.1012 9599806.0 80
  119.0855 8187858.0 68
  121.1012 11107904.0 93
  133.1012 16289749.0 137
  135.1168 6369132.0 53
  147.1168 5327778.0 44
  149.1325 7366982.0 61
  175.1481 4020769.0 33
  178.0499 41133724.0 349
  180.0655 8011427.0 67
  187.1481 5853049.0 48
  189.1638 19736216.0 167
  190.0499 27209298.0 231
  191.0577 6680614.0 55
  192.0655 39870584.0 339
  205.1587 4048057.5 33
  216.0655 8627505.0 72
  216.1019 8658150.0 72
  218.0812 9605906.0 80
  226.0863 7235711.5 60
  228.0992 4661979.0 38
  230.0812 14208228.0 120
  232.0968 8339492.5 70
  242.0812 10325720.0 87
  243.089 13203778.0 111
  244.0968 117219944.0 999
  245.1046 11094426.0 93
  246.1125 13930764.0 117
  256.0968 4351348.5 36
  296.1281 4701770.0 39
  366.2037 4600609.0 38
  368.2193 25687192.0 218
  380.2193 32922998.0 279
  384.2143 14510384.0 122
  396.2143 41581928.0 353
  398.2299 5391848.5 44
  408.2507 4804210.5 39
  414.2248 7066194.5 59
  421.1367 14954639.0 126
  432.2507 6480468.5 54
  434.2663 15961921.0 135
  448.2456 4213237.5 34
  450.2612 7239214.5 60
//