ACCESSION: MSBNK-AAFC-AC000015
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE: 50; 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.; Kelman, M. J.; Qi, T. F.; Seifert, K. A.; Sumarah, M. W. Product Ion Filtering with Rapid Polarity Switching for the Detection of All Fumonisins and AAL-Toxins. Rapid Communications in Mass Spectrometry 2015, 29 (22), 2131–9. DOI:10.1002/rcm.7374
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: AAL toxin TB
CH$NAME: 2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-4,14,16-trihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C25H47NO9
CH$EXACT_MASS: 505.32508
CH$SMILES: CC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)O
CH$IUPAC: InChI=1S/C25H47NO9/c1-4-17(3)24(32)21(35-23(31)13-18(25(33)34)12-22(29)30)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-28,32H,4-15,26H2,1-3H3,(H,29,30)(H,33,34)/t16-,17+,18?,19+,20-,21-,24+/m0/s1
CH$LINK: INCHIKEY
CTXQVLLVFBNZKL-YVEDVMJTSA-N
CH$LINK: CAS
149849-90-1
CH$LINK: PUBCHEM
CID:102004382
CH$LINK: COMPTOX
DTXSID20891795
CH$LINK: CHEMSPIDER
57256775
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 50(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$CHROMATOGRAPHY: RETENTION_TIME 2.69
AC$CHROMATOGRAPHY: NAPS_RTI 689
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 199.0208
MS$FOCUSED_ION: PRECURSOR_M/Z 528.3138
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$SPLASH: splash10-0f7k-1918100000-f7122c5ce19b93c318e6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
81.0705 C6H9+ 7.55
95.0858 C7H11+ 2.73
199.0208 C6H8O6Na1+ -2.47
282.2029 C13H30O6+ -2.81
334.2574 C15H37N1O5Na1+ 2.97
352.2817 C18H40O6+ -0.72
444.2357 C23H35N1O6Na1+ 0.08
460.2336 C25H34N1O7+ 1.35
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
60.045 3055.63330078125 60
64.9781 2850.240966796875 56
81.0699 6102.240234375 122
95.0855 3946.953369140625 78
100.0243 3643.577880859375 72
118.035 21303.04296875 428
119.9084 3035.781005859375 60
199.0213 49608.78515625 999
280.76 3249.116455078125 64
282.2037 6604.71240234375 132
334.2564 30544.037109375 614
352.282 45159.6171875 909
437.6766 3329.6787109375 66
444.2357 3479.0068359375 69
460.233 3385.171875 67
//
