ACCESSION: MSBNK-AAFC-AC000424
RECORD_TITLE: Bassanolide; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 350.1953
MS$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$SPLASH: splash10-0ue9-0986000000-1868c73426e3d04e5a60
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  100.113 C6H14N1+ 9.11
  122.0947 C6H13N1Na1+ 5.47
  123.0424 C5H5N3O1+ -2.47
  126.0921 C7H12N1O1+ 5.98
  141.0528 C5H7N3O2+ -3.3
  168.1005 C7H12N4O1+ -0.33
  182.1548 C11H20N1O1+ 4.64
  210.1498 C12H20N1O2+ 4.45
  232.1318 C12H16N4O1+ -0.26
  250.1424 C12H18N4O2+ -0.09
  268.1529 C12H20N4O3+ -0.31
  308.148 C14H20N4O4+ 0.34
  350.1953 C17H26N4O4+ 1.28
  368.2059 C17H28N4O5+ 1.33
  577.3488 C32H48N3O5Na1+ 0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0501 2122155.25 137
  100.1121 13912607.0 906
  122.094 708639.4375 45
  123.0427 1798123.375 116
  126.0913 820297.0625 52
  141.0533 2161605.75 140
  168.1006 1983118.0 128
  182.154 4127426.25 268
  210.1489 3443968.5 223
  232.1319 13241927.0 863
  250.1424 5982763.0 389
  268.153 1494097.75 96
  308.1479 999859.5625 64
  350.1949 15323737.0 999
  368.2054 1835498.875 118
  577.3486 585541.3125 37
//