MassBank Record: AC000405

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7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+

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

ACCESSION: AC000405
RECORD_TITLE: 7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 40; 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: 382.16275999999999157807906158268451690673828125
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$LINK: CAS 95673-99-7
CH$LINK: CHEMSPIDER 484624
CH$LINK: INCHIKEY JSKXQQKSUOVSKS-UHFFFAOYSA-N
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 805
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 109.0657
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1589
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a5i-1900000000-169f60d12a33f1be08d0
PK$ANNOTATION: 95.0499 C6H7O1+ 7.93
  135.0804 C9H11O1+ -0.37
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  51.6738 32587.47265625 35
  60.7192 30025.80078125 32
  67.0551 32177.087890625 34
  69.0347 33515.8671875 36
  75.4346 30557.984375 33
  78.0412 30709.65625 33
  79.0553 188228.234375 208
  81.071 397306.96875 442
  83.0508 35892.15625 39
  86.4307 34352.17578125 37
  91.0552 176715.859375 196
  93.0709 157263.078125 174
  94.4172 32635.841796875 35
  95.0491 69831.8203125 76
  97.5636 32517.326171875 35
  105.0699 277433.53125 308
  105.768 40163.15625 43
  107.0491 142713.21875 158
  109.0648 896327.0 999
  113.0597 58050.4765625 63
  117.0699 425252.1875 473
  119.0855 199059.21875 221
  121.0648 291785.4375 324
  125.0597 147483.390625 163
  127.0754 363453.625 404
  129.0699 195365.875 216
  131.0855 391342.3125 435
  133.0648 51186.4609375 56
  133.1012 47994.30859375 52
  133.5352 35408.3125 38
  135.0804 40245.19140625 43
  137.0597 508630.4375 566
  139.0754 46660.9921875 51
  142.0777 42912.08203125 46
  143.0855 364731.78125 405
  144.0934 58307.56640625 64
  145.0648 80371.1484375 88
  145.1012 235942.46875 262
  147.0804 136196.34375 150
  147.1189 52387.875 57
  154.0777 47422.23046875 51
  155.0855 54300.27734375 59
  156.0934 60703.79296875 66
  157.1012 308898.03125 343
  158.0726 44493.7734375 48
  159.0804 188400.71875 209
  159.1168 493414.6875 549
  161.0961 152333.640625 168
  161.1325 44438.421875 48
  165.0699 51567.3671875 56
  169.1012 187659.40625 208
  171.1168 428201.5625 476
  173.0961 218454.15625 242
  175.1118 72191.9140625 79
  181.1012 75959.7890625 83
  184.0883 81609.546875 90
  185.0961 82809.6640625 91
  187.1118 598311.875 666
  189.1274 72959.9921875 80
  197.0961 156849.9375 173
  199.1118 390128.09375 434
  201.1121 46403.69921875 50
  203.1067 44837.20703125 49
  209.0961 68397.03125 75
  212.0832 40529.37109375 44
  215.1067 223714.796875 248
  217.1223 141786.078125 157
  227.1067 77517.921875 85
  238.4149 39013.16796875 42
  245.1172 65718.296875 72
  251.854 42413.3125 46
  331.0609 42235.0 46
//