MassBank Record: AC000406

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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)

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: 382.16275999999999157807906158268451690673828125
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 81.0709
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1589
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0563-2900000000-53e44688acead61b33f7
PK$ANNOTATION: 105.0706 C8H9+ 6.78
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
//