MassBank Record: AC000403



 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000403
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+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
COMMENT: CONFIDENCE isolated standard

CH$NAME: 7,8-Dihydroxy calonectrin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H26O8 CH$EXACT_MASS: 382.16276 CH$SMILES: CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3 CH$LINK: INCHIKEY JSKXQQKSUOVSKS-UHFFFAOYSA-N CH$LINK: CAS 95673-99-7 CH$LINK: PUBCHEM CID:557474 CH$LINK: CHEMSPIDER 484624
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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.9 AC$CHROMATOGRAPHY: NAPS_RTI 805 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 365.159 MS$FOCUSED_ION: PRECURSOR_M/Z 365.1589 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-014i-0329000000-c94ec687777c81509fe1 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 109.0656 C7H9O1+ 7.35 127.0752 C7H11O2+ -1.26 137.0605 C8H9O2+ 5.78 171.1167 C13H15+ -0.84 187.1127 C13H15O1+ 5.06 199.1131 C14H15O1+ 6.76 215.1061 C14H15O2+ -2.62 217.1228 C14H17O2+ 2.23 227.1059 C15H15O2+ -3.36 245.1187 C15H17O3+ 6.01 263.1271 C15H19O4+ -2.61 305.1373 C17H21O5+ -3.44 365.159 C19H25O7+ -1.3 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 109.0648 428840.28125 77 127.0754 207256.171875 36 137.0597 259294.265625 46 171.1168 182990.953125 32 187.1118 681922.0 123 199.1118 406466.0625 73 215.1067 204429.734375 36 217.1223 297266.3125 53 227.1067 233812.890625 41 245.1172 362666.90625 65 263.1278 238232.625 42 305.1384 193268.90625 34 365.1595 5484277.5 999 //

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