ACCESSION: MSBNK-AAFC-AC000417
RECORD_TITLE: Bassanolide; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+NH4]+
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 30(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$FOCUSED_ION: BASE_PEAK 210.1497
MS$FOCUSED_ION: PRECURSOR_M/Z 926.6419
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-03fr-0190000000-89d0a4463768f639cc3e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  100.113 C6H14N1+ 9.11
  126.092 C7H12N1O1+ 5.19
  168.1026 C9H14N1O2+ 4.12
  200.1654 C11H22N1O2+ 4.42
  210.1497 C12H20N1O2+ 3.98
  228.1604 C12H22N1O3+ 4.27
  328.2131 C18H26N5O1+ -0.27
  455.3134 C25H39N6O2+ 1.08
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  100.1121 16682741.0 272
  126.0913 1987138.375 31
  168.1019 2193823.25 34
  200.1645 12374905.0 201
  210.1489 61020948.0 999
  228.1594 25805520.0 421
  328.2132 7629296.0 124
  455.3129 2261515.5 36
//