ACCESSION: MSBNK-AAFC-AC000620
RECORD_TITLE: Stachybocin C; LC-ESI-ITFT; MS2; CE: 30; 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$EXACT_MASS: 898.49797
CH$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$LINK: PUBCHEM
CID:10677176
CH$LINK: KNAPSACK
C00016149
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 30(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$CHROMATOGRAPHY: RETENTION_TIME 4.07
AC$CHROMATOGRAPHY: NAPS_RTI 1456
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 817.4738
MS$FOCUSED_ION: PRECURSOR_M/Z 899.5047
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$SPLASH: splash10-014i-0000101090-34059825c00bcd4dff7f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
244.0955 C14H14N1O3+ -5.4
384.2149 C20H32O7+ 1.68
434.2669 C25H38O6+ 1.38
450.2617 C25H38O7+ 1.08
611.3088 C34H45N1O9+ -0.14
627.3033 C34H45N1O10+ -0.79
673.3084 C50H41O2+ -2.58
799.4639 C48H65N1O9+ -1.88
817.4738 C48H67N1O10+ -2.65
818.4769 C52H66O8+ 2.02
835.4846 C48H69N1O11+ -2.31
853.4949 C51H69N2O9+ -5.72
863.4799 C52H67N2O9+ -4.89
881.4896 C52H69N2O10+ -5.77
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
244.0968 879872.8125 35
384.2143 1475954.0 60
434.2663 2225704.25 92
450.2612 1951202.0 80
611.3089 825553.3125 33
627.3038 3721229.0 155
673.3101 1795563.125 74
799.4654 2276977.0 94
817.476 23812028.0 999
818.4753 997016.25 40
835.4865 6176752.0 258
853.4998 809943.8125 33
863.4841 3154197.75 131
881.4947 984271.1875 40
//
