MassBank Record: AC000009

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AAL toxin TB; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000009
RECORD_TITLE: AAL toxin TB; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 294.2779
MS$FOCUSED_ION: PRECURSOR_M/Z 506.3318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-01ox-9682000000-9faa6c8704d7bb80a02e
PK$ANNOTATION: 67.0548 C5H7+ 8.41
  107.0855 C8H11+ -0.37
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0502 3791589.25 80
  57.0706 4948451.0 105
  60.045 7149668.0 152
  67.0542 3777510.25 80
  69.0699 3743558.0 79
  70.0651 1746579.0 36
  71.0855 3046695.75 64
  81.0699 9671219.0 207
  83.0855 6611509.0 141
  85.0648 2114067.5 44
  93.0699 3819848.25 81
  95.0855 13072268.0 280
  97.1012 3445587.0 73
  99.0804 2214715.0 46
  107.0855 4342067.0 92
  109.1012 7815441.0 167
  121.1012 5046348.5 107
  123.1168 5100674.0 108
  133.1012 2180928.25 45
  135.1168 3057623.0 64
  137.1325 2158009.5 45
  141.0182 2314966.0 48
  149.1325 1880910.25 39
  159.0288 11435894.0 245
  163.1481 1908203.875 40
  224.2009 4612628.5 98
  242.2115 3170313.0 67
  276.2686 7813514.5 167
  294.2792 46486648.0 999
  312.287 22552960.0 484
//