MassBank Record: MSBNK-AAFC-AC000584
ACCESSION: MSBNK-AAFC-AC000584
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Satratoxin F
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C29H34O10
CH$EXACT_MASS: 542.21518
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$LINK: INCHIKEY
SJCPVUVBUQDGKN-VXWIUBPCSA-N
CH$LINK: CAS
73513-01-6
CH$LINK: PUBCHEM
CID:101307900
CH$LINK: CHEMSPIDER
10204343
CH$LINK: KNAPSACK
C00012627
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$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 3.45
AC$CHROMATOGRAPHY: NAPS_RTI 1083
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 543.2247
MS$FOCUSED_ION: PRECURSOR_M/Z 543.2219
MS$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: splash10-000y-0390060000-dbb7b4915cca706bcb6c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
99.0448 C5H7O2+ 7.51
105.0703 C8H9+ 3.92
109.0656 C7H9O1+ 7.35
121.0655 C8H9O1+ 5.8
123.0809 C8H11O1+ 3.66
125.0605 C7H9O2+ 6.33
151.0397 C8H7O3+ 4.86
185.1332 C14H17+ 3.8
201.1278 C14H17O1+ 1.96
203.1438 C14H19O1+ 3.65
213.1279 C15H17O1+ 2.32
231.1386 C15H19O2+ 2.73
247.134 C15H19O3+ 4.54
249.0769 C13H13O5+ 4.65
249.1496 C15H21O3+ 4.29
525.2153 C29H33O9+ 6.47
543.2247 C29H35O10+ 4.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
99.0441 21480.7109375 36
105.0699 81939.515625 142
109.0648 42225.765625 72
121.0648 40868.28515625 70
123.0804 57282.71875 99
125.0597 20877.9609375 35
151.039 70357.8515625 122
185.1325 60784.6875 105
201.1274 58204.484375 100
203.1431 18768.572265625 31
213.1274 110776.125 192
231.138 308753.59375 539
247.1329 49025.32421875 84
249.0757 181223.53125 316
249.1485 145786.03125 254
525.2119 68736.2890625 119
543.2225 571492.5625 999
//
system version 2.2.8-SNAPSHOT