MassBank Record: AC000424



 Bassanolide; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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