MassBank Record: AC000568

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Rugulosin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000568
RECORD_TITLE: Rugulosin; 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.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Rugulosin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C30H22O10
CH$EXACT_MASS: 542.1212699999999813371687196195125579833984375
CH$SMILES: CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O
CH$IUPAC: InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1
CH$LINK: CAS 23537-16-8
CH$LINK: CHEMSPIDER 56511
CH$LINK: INCHIKEY QFDPVUTXKUGISP-NVWQCAADSA-N
CH$LINK: KNAPSACK C00018763
CH$LINK: PUBCHEM CID:10053075

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1252
AC$CHROMATOGRAPHY: RETENTION_TIME 3.75
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 255.064
MS$FOCUSED_ION: PRECURSOR_M/Z 543.128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-0190000000-ea1cb9e2050416e28d8d
PK$ANNOTATION: 135.0435 C8H7O2+ -4.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  135.0441 226050.515625 36
  153.0699 222159.5 36
  181.0648 386564.03125 63
  185.0597 242227.28125 39
  199.0754 209476.171875 34
  209.0597 556457.3125 92
  213.0546 990519.0625 165
  227.0703 1349141.75 225
  255.0652 5961880.5 999
  256.073 539376.0625 89
  258.0523 686149.3125 114
  271.0601 348255.5625 57
  273.0757 377913.4375 62
//