MassBank Record: AC000015



 AAL toxin TB; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Rapid Comm. in Mass Spectrom. 29.22 (2015): 2131-2139.
COMMENT: CONFIDENCE commercial standard

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
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.74 AC$CHROMATOGRAPHY: NAPS_RTI 599 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0f7k-1918100000-2de9efd9f710904f348a PK$ANNOTATION: m/z tentative_formula mass error(ppm) 60.045 64.9781 81.0705 C6H9+ 7.55 95.0858 C7H11+ 2.73 100.0243 118.035 119.9084 199.0208 C6H8O6Na1+ -2.47 280.76 282.2029 C13H30O6+ -2.81 334.2574 C15H37N1O5Na1+ 2.97 352.2817 C18H40O6+ -0.72 437.6766 444.2357 C23H35N1O6Na1+ 0.08 460.2336 C25H34N1O7+ 1.35 PK$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 //