ACCESSION: MSBNK-AAFC-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, 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 30(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$FOCUSED_ION: BASE_PEAK 294.2779
MS$FOCUSED_ION: PRECURSOR_M/Z 506.3318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-01ox-4395000000-37a28df742efa715f67c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  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
//