ACCESSION: MSBNK-AAFC-AC000621
RECORD_TITLE: Stachybocin C; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 817.4743
MS$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$SPLASH: splash10-0159-0013504190-7c3624519221a80a3c2c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
178.049 C9H8N1O3+ -4.84
244.0957 C14H14N1O3+ -4.58
368.2203 C20H32O6+ 2.59
380.2202 C21H32O6+ 2.25
384.2151 C20H32O7+ 2.2
396.2151 C21H32O7+ 2.13
421.1377 C20H23N1O9+ 2.35
423.1532 C20H25N1O9+ 1.98
432.2514 C25H36O6+ 1.74
434.2671 C25H38O6+ 1.84
450.2618 C25H38O7+ 1.31
468.2725 C25H40O8+ 1.55
609.2931 C34H43N1O9+ -0.22
611.3089 C34H45N1O9+ 0.03
627.3035 C34H45N1O10+ -0.47
673.3086 C50H41O2+ -2.29
799.4642 C48H65N1O9+ -1.51
817.4743 C48H67N1O10+ -2.04
818.4781 C52H66O8+ 3.48
835.4849 C48H69N1O11+ -1.95
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
178.0499 535369.875 39
244.0968 2978906.0 226
368.2193 1208336.75 91
380.2193 903975.6875 67
384.2143 3268406.25 248
396.2143 1108476.75 83
421.1367 840902.3125 63
423.1524 458267.5 33
432.2507 545521.0 40
434.2663 3584496.5 272
450.2612 3039675.0 230
468.2718 503885.34375 37
609.2932 709678.6875 53
611.3089 1482405.75 112
627.3038 4080940.0 310
673.3101 493418.65625 36
799.4654 1708772.625 129
817.476 13115545.0 999
818.4753 613504.1875 45
835.4865 1394528.25 105
//
