ACCESSION: MSBNK-AAFC-AC000423
RECORD_TITLE: Bassanolide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
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.; McMullin, D. R.; Yeung, K. K.-C.; Sumarah, M. W. Application of C8 Liquid Chromatography-Tandem Mass Spectrometry for the Analysis of Enniatins and Bassianolides. Journal of Chromatography A 2017, 1508, 65–72. DOI:10.1016/j.chroma.2017.05.070
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Bassanolide
CH$NAME: (3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₄₈H₈₄N₄O₁₂
CH$EXACT_MASS: 908.60858
CH$SMILES: CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C
CH$IUPAC: InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1
CH$LINK: INCHIKEY QVZZPLDJERFENQ-NKTUOASPSA-N
CH$LINK: CAS 64763-82-2
CH$LINK: PUBCHEM CID:89254632
CH$LINK: CHEMSPIDER 52084768
CH$LINK: COMPTOX DTXSID40891833

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 40(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$CHROMATOGRAPHY: RETENTION_TIME 4.96
AC$CHROMATOGRAPHY: NAPS_RTI 1933
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 577.3483
MS$FOCUSED_ION: PRECURSOR_M/Z 931.5973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0fb9-0026190001-e0e534264df1ffc3f714
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  100.113 C6H14N1+ 9.11
  182.1549 C11H20N1O1+ 5.19
  210.1498 C12H20N1O2+ 4.45
  232.1318 C12H16N4O1+ -0.26
  250.1425 C12H18N4O2+ 0.31
  350.1953 C17H26N4O4+ 1.28
  368.2061 C19H30N1O6+ -1.8
  477.2956 C26H41N2O6+ -0.67
  495.306 C26H43N2O7+ -0.97
  577.3483 C31H49N2O8+ -0.08
  595.3589 C31H51N2O9+ -0.02
  704.4482 C38H62N3O9+ 0.19
  804.5012 C44H69N4O8Na1+ 0.52
  931.601 C48H84N4O12Na1+ 3.43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  100.1121 973813.8125 60
  182.154 548352.4375 33
  210.1489 896744.75 56
  232.1319 2416934.25 152
  250.1424 1348078.375 84
  350.1949 11119526.0 706
  368.2068 2101201.0 132
  477.2959 2570928.75 162
  495.3065 1113987.375 69
  577.3483 15721889.0 999
  595.3589 1458319.125 91
  704.4481 815522.5625 50
  804.5008 1543014.125 97
  931.5978 2151178.75 135
//