ACCESSION: MSBNK-AAFC-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$EXACT_MASS: 505.32508
CH$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 50(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$FOCUSED_ION: BASE_PEAK 81.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 506.3318
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0apj-9300000000-a033948e684560f41856
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.0704 C5H9+ 7.41
  70.0656 C4H8N1+ 6.68
  71.0496 C4H7O1+ 6.39
  71.086 C5H11+ 6.47
  79.0546 C6H7+ 4.6
  80.0498 C5H6N1+ 4.0
  81.0702 C6H9+ 3.85
  82.0655 C5H8N1+ 4.48
  83.0859 C6H11+ 4.33
  84.0811 C5H10N1+ 3.76
  85.0287 C4H5O2+ 3.48
  85.0651 C5H9O1+ 3.55
  91.0544 C7H7+ 1.8
  93.07 C7H9+ 1.2
  95.0856 C7H11+ 0.63
  96.0809 C6H10N1+ 1.21
  97.1013 C7H13+ 1.11
  99.0805 C6H11O1+ 0.5
  105.0698 C8H9+ -0.84
  107.0855 C8H11+ -0.37
  109.1011 C8H13+ -0.84
  110.0963 C7H12N1+ -1.24
  113.0232 C5H5O3+ -1.01
  119.0852 C9H11+ -2.86
  121.1009 C9H13+ -2.41
  123.1165 C9H15+ -2.79
  124.1118 C8H14N1+ -2.32
  133.1007 C10H13+ -3.7
  135.1163 C10H15+ -4.03
  137.1321 C10H17+ -2.89
  141.0177 C6H5O4+ -3.72
  147.1162 C11H15+ -4.38
  149.1317 C11H17+ -5.34
  159.0281 C6H7O5+ -4.31
  224.1999 C14H26N1O1+ -4.5
  276.2677 C19H34N1+ -3.29
  294.278 C19H36N1O1+ -3.98
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
//