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MassBank Record: PB011101

Perrottetin E 1; LC-ESI-QTOF; MS2; CE: 29.53928; [M+H]+

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

ACCESSION: PB011101
RECORD_TITLE: Perrottetin E 1; LC-ESI-QTOF; MS2; CE: 29.53928; [M+H]+
DATE: 2019.06.20
AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
COMMENT: CONFIDENCE Predicted

CH$NAME: Perrottetin E 1
CH$NAME: Perrottetin E
CH$NAME: 4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol
CH$COMPOUND_CLASS: Lignane
CH$FORMULA: C28H26O4
CH$EXACT_MASS: 426.183
CH$SMILES: C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=CC(=CC=C4)O)O
CH$IUPAC: InChI=1S/C28H26O4/c29-24-5-1-3-21(17-24)8-7-20-11-14-26(15-12-20)32-28-19-23(13-16-27(28)31)10-9-22-4-2-6-25(30)18-22/h1-6,11-19,29-31H,7-10H2
CH$LINK: PUBCHEM CID:10646095
CH$LINK: INCHIKEY OCZHVLYTYFWOAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8821454
SP$SAMPLE: Marchantia polymorpha

AC$INSTRUMENT: Bruker MicrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 29.53928
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp
AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP
AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP
AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP
AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs
AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column
AC$CHROMATOGRAPHY: RETENTION_TIME 9.843 min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 427.1904
MS$FOCUSED_ION: PRECURSOR_M/Z 427.1904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-01b9-0369000000-bd24161f857e125ab08d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.06 C8H9O+ 1 121.0648 -39.58
  122.06 C4H10O4+ 1 122.0574 21.63
  181.06 C13H9O+ 2 181.0648 -26.46
  182.08 C13H10O+ 1 182.0726 40.55
  184.07 C9H12O4+ 1 184.073 -16.35
  193.07 C14H9O+ 1 193.0648 26.98
  194.07 C14H10O+ 1 194.0726 -13.48
  195.08 C14H11O+ 1 195.0804 -2.26
  197.06 C13H9O2+ 1 197.0597 1.49
  199.07 C13H11O2+ 1 199.0754 -26.9
  200.08 C13H12O2+ 1 200.0832 -15.9
  203.08 C16H11+ 2 203.0855 -27.21
  207.08 C15H11O+ 1 207.0804 -2.13
  210.06 C14H10O2+ 1 210.0675 -35.85
  211.07 C14H11O2+ 1 211.0754 -25.37
  212.08 C14H12O2+ 1 212.0832 -15
  213.09 C14H13O2+ 1 213.091 -4.72
  223.08 C15H11O2+ 1 223.0754 20.82
  224.08 C15H12O2+ 1 224.0832 -14.2
  225.09 C15H13O2+ 1 225.091 -4.47
  226.1 C15H14O2+ 1 226.0988 5.17
  227.11 C15H15O2+ 1 227.1067 14.72
  239.11 C16H15O2+ 1 239.1067 13.98
  240.11 C16H16O2+ 1 240.1145 -18.66
  259.11 C19H15O+ 2 259.1117 -6.72
  299.11 C21H15O2+ 2 299.1067 11.18
  301.12 C21H17O2+ 1 301.1223 -7.66
  302.13 C21H18O2+ 1 302.1301 -0.43
  307.13 C20H19O3+ 3 307.1329 -9.35
  317.12 C21H17O3+ 2 317.1172 8.76
  319.13 C21H19O3+ 3 319.1329 -9
  320.14 C21H20O3+ 2 320.1407 -2.17
  321.14 C21H21O3+ 2 321.1485 -26.53
  333.15 C22H21O3+ 2 333.1485 4.44
  334.15 C22H22O3+ 2 334.1563 -18.99
  439.15 C28H23O5+ 1 439.154 -9.11
  440.15 C27H22NO5+ 1 440.1492 1.71
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  121.06 308 308
  122.06 40 40
  181.06 9 9
  182.08 8 8
  184.07 13 13
  193.07 15 15
  194.07 11 11
  195.08 11 11
  197.06 25 25
  199.07 92 92
  200.08 37 37
  203.08 11 11
  207.08 17 17
  210.06 18 18
  211.07 239 239
  212.08 55 55
  213.09 112 112
  223.08 10 10
  224.08 16 16
  225.09 336 336
  226.1 56 56
  227.11 11 11
  239.11 104 104
  240.11 14 14
  259.11 6 6
  299.11 6 6
  301.12 59 59
  302.13 31 31
  307.13 10 10
  317.12 40 40
  319.13 999 999
  320.14 269 269
  321.14 33 33
  333.15 76 76
  334.15 23 23
  439.15 27 27
  440.15 9 9
//

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