MassBank Record: AC000008



 AAL toxin TB; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000008
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE=30; 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, 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 30 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$FOCUSED_ION: BASE_PEAK 294.2779 MS$FOCUSED_ION: PRECURSOR_M/Z 506.3318 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-01ox-4395000000-5cf86fc51bcba696168e PK$ANNOTATION: m/z tentative_formula mass error(ppm) 56.0502 57.0706 60.045 69.0704 C5H9+ 7.41 81.0702 C6H9+ 3.85 83.0858 C6H11+ 3.13 95.0856 C7H11+ 0.63 97.1012 C7H13+ 0.08 107.0855 C8H11+ -0.37 109.1011 C8H13+ -0.84 121.1009 C9H13+ -2.41 123.1165 C9H15+ -2.79 135.1163 C10H15+ -4.03 159.0281 C6H7O5+ -4.31 163.1474 C12H19+ -4.58 224.1998 C14H26N1O1+ -4.95 242.2102 C14H28N1O2+ -5.25 276.2674 C19H34N1+ -4.37 294.2779 C19H36N1O1+ -4.32 312.2882 C16H40O5+ 3.7 330.2989 C16H42O6+ 3.92 488.3198 C25H46N1O8+ -4.1 506.3306 C25H48N1O9+ -3.48 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 56.0502 2933545.0 42 57.0706 3416372.5 49 60.045 6733043.5 98 69.0699 2470270.0 35 81.0699 7558888.5 110 83.0855 4784115.0 69 95.0855 8920961.0 130 97.1012 3225560.75 46 107.0855 3179020.5 45 109.1012 6293358.0 91 121.1012 4372762.0 63 123.1168 4804162.0 69 135.1168 2819126.25 40 159.0288 10993838.0 160 163.1481 2358845.75 33 224.2009 4598660.5 66 242.2115 5098056.5 74 276.2686 10537445.0 154 294.2792 67969256.0 999 312.287 53019500.0 779 330.2976 4801395.5 69 488.3218 4500557.5 65 506.3324 3508852.75 50 //