ACCESSION: MSBNK-AAFC-AC000007
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 506.3303
MS$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$SPLASH: splash10-0a4i-0025290000-328100baafc35801efcf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  276.2673 C19H34N1+ -4.73
  294.2779 C19H36N1O1+ -4.32
  312.2882 C16H40O5+ 3.7
  330.2988 C16H42O6+ 3.61
  470.3097 C25H44N1O7+ -3.27
  488.3199 C25H46N1O8+ -3.89
  506.3303 C25H48N1O9+ -4.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  276.2686 4465970.5 34
  294.2792 31451782.0 245
  312.287 53441896.0 418
  330.2976 22487042.0 175
  470.3112 6890149.5 53
  488.3218 33783868.0 264
  506.3324 127406280.0 999
//