MassBank Record: AC000591

Home Search Record Index

Satratoxin F; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+

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

ACCESSION: AC000591
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+
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$NAME: Satratoxin F
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C29H34O10
CH$EXACT_MASS: 542.2151800000000321233528666198253631591796875
CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C
CH$IUPAC: InChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-
CH$LINK: CAS 73513-01-6
CH$LINK: CHEMSPIDER 10204343
CH$LINK: INCHIKEY SJCPVUVBUQDGKN-VXWIUBPCSA-N
CH$LINK: KNAPSACK C00012627
CH$LINK: PUBCHEM CID:101307900

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1083
AC$CHROMATOGRAPHY: RETENTION_TIME 3.45
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 95.0501
MS$FOCUSED_ION: PRECURSOR_M/Z 565.2039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-067m-8910000000-0c0a2020f8be42945d77
PK$ANNOTATION: 91.0551 C7H7+ 9.49
  145.1012 C11H13+ 0.06
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  54.9316 3609.30078125 77
  55.0553 4191.26611328125 89
  55.7132 2944.93603515625 62
  55.949 3087.93359375 65
  62.7537 3846.110595703125 82
  67.0553 30859.3125 668
  71.0501 3572.86669921875 76
  79.0552 21604.49609375 467
  81.0708 28715.37890625 621
  88.1666 3895.401611328125 83
  91.0542 27445.078125 594
  93.0699 21266.177734375 460
  95.0501 46109.40625 999
  95.0855 19210.794921875 415
  105.0699 42733.08203125 925
  107.0855 8329.8720703125 179
  109.0648 4725.232421875 101
  117.0699 8127.0693359375 175
  119.0855 37096.0390625 803
  121.0648 14487.646484375 313
  121.1012 5561.36865234375 119
  128.0621 4596.07958984375 98
  129.0699 3874.072509765625 83
  131.0855 29206.46875 632
  133.1012 6337.6123046875 136
  142.0777 8927.201171875 192
  143.0855 18289.748046875 395
  144.0934 3967.673583984375 85
  145.1012 6172.46337890625 132
  149.0961 8724.4404296875 188
  155.0855 4613.515625 99
  159.1168 7160.52099609375 154
  161.0961 6385.875 137
  185.1359 4059.605712890625 87
  201.5862 4306.3701171875 92
  204.2644 3636.74462890625 77
  221.4227 4663.43359375 100
  222.8134 4368.03662109375 93
  226.5578 4428.03076171875 95
  231.138 5197.4189453125 111
  303.6488 4073.587890625 87
  476.4576 4457.46044921875 95
  498.3077 4044.548095703125 86
//