MassBank Record: AC000010



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

ACCESSION: AC000010
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE=50; 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 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$FOCUSED_ION: BASE_PEAK 81.0702 MS$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: splash10-0apj-9300000000-f3d9635bbaced51d2fa8 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 56.0502 57.0706 60.045 67.0548 C5H7+ 8.41 69.0704 C5H9+ 7.41 70.0656 C4H8N1+ 6.68 71.0496 C4H7O1+ 6.39 71.086 C5H11+ 6.47 79.0546 C6H7+ 4.6 80.0498 C5H6N1+ 4.0 81.0702 C6H9+ 3.85 82.0655 C5H8N1+ 4.48 83.0859 C6H11+ 4.33 84.0811 C5H10N1+ 3.76 85.0287 C4H5O2+ 3.48 85.0651 C5H9O1+ 3.55 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0856 C7H11+ 0.63 96.0809 C6H10N1+ 1.21 97.1013 C7H13+ 1.11 99.0805 C6H11O1+ 0.5 105.0698 C8H9+ -0.84 107.0855 C8H11+ -0.37 109.1011 C8H13+ -0.84 110.0963 C7H12N1+ -1.24 113.0232 C5H5O3+ -1.01 119.0852 C9H11+ -2.86 121.1009 C9H13+ -2.41 123.1165 C9H15+ -2.79 124.1118 C8H14N1+ -2.32 133.1007 C10H13+ -3.7 135.1163 C10H15+ -4.03 137.1321 C10H17+ -2.89 141.0177 C6H5O4+ -3.72 147.1162 C11H15+ -4.38 149.1317 C11H17+ -5.34 159.0281 C6H7O5+ -4.31 224.1999 C14H26N1O1+ -4.5 276.2677 C19H34N1+ -3.29 294.278 C19H36N1O1+ -3.98 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 56.0502 6392471.5 371 57.0706 6542143.0 380 60.045 7746541.5 450 67.0542 9569973.0 556 69.0699 6810646.0 396 70.0651 2907760.5 168 71.0491 653180.6875 37 71.0855 3673745.25 213 79.0542 5066663.0 294 80.0495 862784.1875 49 81.0699 17154144.0 999 82.0651 1441796.0 83 83.0855 6365405.0 370 84.0808 1528093.75 88 85.0284 1447379.125 83 85.0648 946529.0625 54 91.0542 2287822.25 132 93.0699 7077182.5 411 95.0855 16968318.0 988 96.0808 1275312.625 73 97.1012 2306054.0 133 99.0804 1031162.0625 59 105.0699 1891419.0 109 107.0855 5666313.5 329 109.1012 7178097.0 417 110.0964 686543.8125 39 113.0233 5214236.5 302 119.0855 1379092.625 79 121.1012 4025146.25 233 123.1168 3018820.75 174 124.1121 728502.125 41 133.1012 1428108.5 82 135.1168 1700640.25 98 137.1325 802446.0625 45 141.0182 2549643.75 147 147.1168 910456.25 52 149.1325 822409.0625 46 159.0288 8391930.0 488 224.2009 1432436.5 82 276.2686 1082556.25 62 294.2792 4211661.0 244 //