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$EXACT_MASS: 505.32508
CH$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 35(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$SPLASH: splash10-01ox-9682000000-9faa6c8704d7bb80a02e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0704 C5H9+ 7.41
  70.0656 C4H8N1+ 6.68
  71.086 C5H11+ 6.47
  81.0702 C6H9+ 3.85
  83.0858 C6H11+ 3.13
  85.0651 C5H9O1+ 3.55
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  97.1013 C7H13+ 1.11
  99.0805 C6H11O1+ 0.5
  107.0855 C8H11+ -0.37
  109.1011 C8H13+ -0.84
  121.1009 C9H13+ -2.41
  123.1165 C9H15+ -2.79
  133.1006 C10H13+ -4.45
  135.1164 C10H15+ -3.29
  137.1319 C10H17+ -4.35
  141.0176 C6H5O4+ -4.42
  149.1319 C11H17+ -4.0
  159.0281 C6H7O5+ -4.31
  163.1474 C12H19+ -4.58
  224.1998 C14H26N1O1+ -4.95
  242.2103 C14H28N1O2+ -4.84
  276.2674 C19H34N1+ -4.37
  294.2779 C19H36N1O1+ -4.32
  312.2883 C16H40O5+ 4.02
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
//