MassBank Record: AC000406



 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000406
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 55; 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$LINK: PUBCHEM CID:557474
AC$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 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 81.0709 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: splash10-0563-2900000000-53e44688acead61b33f7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 105.0706 C8H9+ 6.78 109.0658 C7H9O1+ 9.19 113.0604 C6H9O2+ 6.12 115.0549 C9H7+ 5.77 117.0707 C9H9+ 6.94 119.0864 C9H11+ 7.22 121.0654 C8H9O1+ 4.97 125.0605 C7H9O2+ 6.33 127.0763 C7H11O2+ 7.4 128.0626 C10H8+ 4.2 129.0703 C10H9+ 3.19 130.0786 C10H10+ 6.81 131.086 C10H11+ 3.51 133.1018 C10H13+ 4.57 137.0602 C8H9O2+ 3.59 141.0707 C11H9+ 5.76 142.0783 C11H10+ 4.12 143.0861 C11H11+ 3.91 144.0942 C11H12+ 5.79 145.0652 C10H9O1+ 2.77 145.1021 C11H13+ 6.26 147.0808 C10H11O1+ 2.38 154.0779 C12H10+ 1.21 155.0854 C12H11+ -0.9 156.0942 C12H12+ 5.34 157.1017 C12H13+ 3.23 158.0731 C11H10O1+ 3.01 159.0813 C11H11O1+ 5.34 159.1174 C12H15+ 3.49 161.0971 C11H13O1+ 6.2 165.0705 C13H9+ 3.71 166.0789 C13H10+ 7.14 175.0769 C11H11O2+ 8.8 187.1127 C13H15O1+ 5.06 197.0968 C14H13O1+ 3.54 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 56.7321 30193.791015625 50 59.133 29426.935546875 48 67.0553 55843.38671875 93 69.0343 34170.34765625 56 79.0552 397367.71875 670 81.0709 591778.3125 999 90.5763 37812.26953125 62 91.0554 331010.21875 558 93.0709 151529.890625 255 95.0502 162826.375 274 97.0659 41204.5546875 68 105.0699 496485.75 837 107.0504 85174.59375 142 109.0648 527966.75 891 113.0597 59279.81640625 99 115.0542 79931.4140625 134 117.0699 373497.0625 630 119.0855 220237.984375 371 121.0648 317763.78125 535 125.0597 88517.3671875 148 127.0754 74936.953125 125 128.0621 192799.703125 324 129.0699 309690.90625 522 130.0777 65571.71875 109 131.0855 461805.4375 779 133.1012 159777.03125 268 137.0597 239626.515625 403 141.0699 210105.1875 354 142.0777 208632.3125 351 143.0855 311025.25 524 144.0934 184495.75 310 145.0648 73841.03125 123 145.1012 176317.625 296 147.0804 72781.875 121 154.0777 92769.546875 155 155.0855 52503.79296875 87 156.0934 171627.84375 289 157.1012 193207.515625 325 158.0726 50898.015625 85 159.0804 180434.109375 303 159.1168 172577.15625 290 161.0961 84523.3046875 141 163.567 38702.3984375 64 165.0699 66410.4765625 111 166.0777 64537.56640625 108 175.0754 47678.484375 79 187.1118 76648.953125 128 197.0961 49011.09765625 81 286.8901 38413.54296875 63 287.2199 49779.73828125 83 //