MassBank Record: AC000010

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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)

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, 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$EXACT_MASS: 505.32508000000001402440830133855342864990234375
CH$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: CAS 149849-90-1
CH$LINK: CHEMSPIDER 57256775
CH$LINK: COMPTOX DTXSID20891795
CH$LINK: INCHIKEY CTXQVLLVFBNZKL-YVEDVMJTSA-N
CH$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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 689
AC$CHROMATOGRAPHY: RETENTION_TIME 2.69
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0apj-9300000000-a033948e684560f41856
PK$ANNOTATION: 67.0548 C5H7+ 8.41
  107.0855 C8H11+ -0.37
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
//