MassBank Record: AC000621

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Stachybocin C; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

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

ACCESSION: 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$EXACT_MASS: 898.4979700000000093496055342257022857666015625
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 817.4743
MS$FOCUSED_ION: PRECURSOR_M/Z 899.5047
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0159-0013504190-7c3624519221a80a3c2c
PK$ANNOTATION: 178.049 C9H8N1O3+ -4.84
  611.3089 C34H45N1O9+ 0.03
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
//