MassBank Record: AC000404



 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000404
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 187.1128 MS$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$SPLASH: splash10-05p9-0920000000-f0295bc2ebe26f0a19d5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 93.0706 C7H9+ 7.65 97.0657 C6H9O1+ 9.29 107.0494 C7H7O1+ 2.37 109.0656 C7H9O1+ 7.35 117.0708 C9H9+ 7.79 119.0865 C9H11+ 8.06 121.0656 C8H9O1+ 6.62 125.0603 C7H9O2+ 4.73 127.0762 C7H11O2+ 6.61 129.0709 C10H9+ 7.84 131.086 C10H11+ 3.51 133.1023 C10H13+ 8.32 137.0606 C8H9O2+ 6.51 143.0862 C11H11+ 4.61 145.102 C11H13+ 5.57 147.0815 C10H11O1+ 7.14 157.0658 C11H9O1+ 6.38 157.1018 C12H13+ 3.87 159.081 C11H11O1+ 3.46 159.1176 C12H15+ 4.75 161.0966 C11H13O1+ 3.09 161.1334 C12H17+ 5.61 169.1018 C13H13+ 3.6 171.0814 C12H11O1+ 5.55 171.1174 C13H15+ 3.25 173.0967 C12H13O1+ 3.45 175.0764 C11H11O2+ 5.94 181.1012 C14H13+ 0.04 185.097 C13H13O1+ 4.85 187.1128 C13H15O1+ 5.59 189.0919 C12H13O2+ 4.7 189.1285 C13H17O1+ 5.78 197.0968 C14H13O1+ 3.54 199.1131 C14H15O1+ 6.76 203.1076 C13H15O2+ 4.61 209.0979 C15H13O1+ 8.6 215.1068 C14H15O2+ 0.63 217.1243 C14H17O2+ 9.14 227.1073 C15H15O2+ 2.8 233.1192 C14H17O3+ 8.47 245.1179 C15H17O3+ 2.75 263.1277 C15H19O4+ -0.33 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 63.1929 38720.35546875 44 65.2997 27234.48046875 31 70.8642 33034.80859375 37 73.4207 36888.765625 42 79.0551 70501.6875 82 81.0708 136171.359375 159 90.0716 33384.60546875 38 91.0552 62068.3203125 72 93.0699 68502.8515625 79 95.0504 130006.4921875 152 97.0648 32818.26953125 37 107.0491 65113.32421875 75 107.1209 33356.90625 38 109.0648 660415.8125 778 117.0699 180389.921875 211 119.0855 80410.6796875 93 121.0648 231496.671875 272 125.0597 184992.765625 217 127.0754 375831.1875 442 129.0699 44161.09765625 51 131.0855 85778.1015625 100 133.1012 45341.421875 52 135.082 42805.83984375 49 137.0597 366851.09375 431 143.0855 251395.9375 295 145.1012 179531.9375 210 145.6885 33160.14453125 38 147.0804 77430.7109375 90 154.2106 46113.7421875 53 157.0648 42356.2578125 48 157.1012 161223.75 189 159.0804 77974.28125 90 159.1168 495630.40625 583 161.0961 63981.3984375 74 161.1325 48833.17578125 56 169.1012 75601.640625 88 171.0804 46757.83984375 54 171.1168 440600.28125 518 173.0961 207028.90625 243 173.6564 34841.4609375 40 175.0754 36147.0 41 181.1012 115880.359375 135 185.0961 86976.8203125 101 187.1118 847732.375 999 189.091 64266.421875 74 189.1274 155322.75 182 192.4996 38042.35546875 43 197.0961 219554.078125 257 199.1118 570799.75 672 201.1296 41197.04296875 47 203.1067 58504.21484375 68 209.0961 70743.375 82 215.1067 314654.59375 370 217.1223 337934.3125 397 227.1067 333190.09375 392 233.1172 50103.33984375 58 245.1172 275359.96875 323 263.1278 137213.765625 160 289.5703 40163.80078125 46 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)