ACCESSION: MSBNK-AAFC-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: 542.21518
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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 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: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-067m-8910000000-0c0a2020f8be42945d77
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
91.0551 C7H7+ 9.49
93.0707 C7H9+ 8.72
95.0864 C7H11+ 9.04
105.0707 C8H9+ 7.73
107.0864 C8H11+ 8.03
109.0653 C7H9O1+ 4.6
117.0704 C9H9+ 4.37
119.0863 C9H11+ 6.38
121.0655 C8H9O1+ 5.8
121.1022 C9H13+ 8.32
128.0627 C10H8+ 4.98
129.0704 C10H9+ 3.97
131.0864 C10H11+ 6.56
133.1011 C10H13+ -0.69
142.0783 C11H10+ 4.12
143.0863 C11H11+ 5.31
144.0948 C11H12+ 9.95
145.1012 C11H13+ 0.06
149.0964 C10H13O1+ 2.0
155.0866 C12H11+ 6.83
159.118 C12H15+ 7.27
161.0964 C11H13O1+ 1.85
185.1351 C5H22O5Na1+ -4.57
231.1387 C15H19O2+ 3.17
PK$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
//
