ACCESSION: MSBNK-IPB_Halle-PB012001
RECORD_TITLE: Perrottetin E 2; 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$NAME: Perrottetin E 2
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column
AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min
AC$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$SPLASH: splash10-014i-0679000000-4aa28122f80c1106cd52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.05 C7H7O+ 1 107.0491 8.02
119.04 C4H7O4+ 1 119.0339 51.37
120.05 C8H8O+ 1 120.057 -58.02
121.06 C8H9O+ 1 121.0648 -39.58
122.07 C8H10O+ 1 122.0726 -21.43
123.07 C4H11O4+ 1 123.0652 39.12
131.05 C9H7O+ 1 131.0491 6.55
132.06 C9H8O+ 1 132.057 22.97
133.06 C9H9O+ 1 133.0648 -36.01
135.04 C8H7O2+ 1 135.0441 -30.03
143.08 C11H11+ 1 143.0855 -38.63
144.05 C10H8O+ 2 144.057 -48.36
145.06 C10H9O+ 1 145.0648 -33.03
147.08 C10H11O+ 1 147.0804 -3
148.08 C6H12O4+ 2 148.073 47.2
149.09 C10H13O+ 1 149.0961 -40.86
151.05 C12H7+ 1 151.0542 -27.98
151.11 C10H15O+ 1 151.1117 -11.52
152.06 C12H8+ 1 152.0621 -13.49
153.07 C12H9+ 1 153.0699 0.81
155.08 C12H11+ 1 155.0855 -35.64
157.07 C11H9O+ 1 157.0648 33.16
158.07 C11H10O+ 1 158.0726 -16.55
159.08 C11H11O+ 1 159.0804 -2.77
160.09 C11H12O+ 1 160.0883 10.83
164.06 C13H8+ 1 164.0621 -12.51
165.07 C13H9+ 1 165.0699 0.75
166.08 C13H10+ 1 166.0777 13.84
167.09 C13H11+ 1 167.0855 26.77
168.09 C13H12+ 1 168.0934 -19.94
169.07 C12H9O+ 1 169.0648 30.81
170.08 C12H10O+ 1 170.0726 43.41
171.08 C12H11O+ 1 171.0804 -2.58
172.08 C8H12O4+ 2 172.073 40.62
175.07 C11H11O2+ 1 175.0754 -30.59
176.06 C14H8+ 1 176.0621 -11.65
177.07 C14H9+ 1 177.0699 0.7
178.07 C10H10O3+ 2 178.0624 42.43
179.09 C14H11+ 1 179.0855 24.98
180.09 C14H12+ 1 180.0934 -18.61
181.07 C13H9O+ 1 181.0648 28.77
182.07 C13H10O+ 1 182.0726 -14.37
183.08 C13H11O+ 1 183.0804 -2.41
184.08 C9H12O4+ 2 184.073 37.97
185.1 C13H13O+ 1 185.0961 21.12
186.1 C13H14O+ 1 186.1039 -21.04
189.09 C12H13O2+ 1 189.091 -5.32
191.09 C15H11+ 1 191.0855 23.41
193.07 C14H9O+ 1 193.0648 26.98
194.07 C14H10O+ 1 194.0726 -13.48
195.08 C14H11O+ 1 195.0804 -2.26
196.09 C14H12O+ 1 196.0883 8.84
197.07 C10H13O4+ 2 197.0808 -54.98
197.09 C10H13O4+ 2 197.0808 46.5
198.07 C13H10O2+ 1 198.0675 12.47
199.08 C13H11O2+ 1 199.0754 23.33
200.08 C13H12O2+ 1 200.0832 -15.9
201.09 C13H13O2+ 1 201.091 -5
202.07 C12H10O3+ 2 202.0624 37.39
203.09 C16H11+ 1 203.0855 22.03
204.08 C12H12O3+ 1 204.0781 9.33
206.07 C15H10O+ 1 206.0726 -12.7
207.08 C15H11O+ 1 207.0804 -2.13
208.09 C15H12O+ 1 208.0883 8.33
209.1 C15H13O+ 1 209.0961 18.69
210.09 C11H14O4+ 1 210.0887 6.38
211.08 C14H11O2+ 1 211.0754 22
212.08 C14H12O2+ 1 212.0832 -15
213.09 C14H13O2+ 1 213.091 -4.72
214.1 C14H14O2+ 1 214.0988 5.46
215.1 C14H15O2+ 1 215.1067 -30.94
216.1 C17H12+ 1 216.0934 30.77
219.17 C15H23O+ 2 219.1743 -19.81
220.18 C15H24O+ 2 220.1822 -9.84
221.1 C16H13O+ 1 221.0961 17.68
222.1 C16H14O+ 2 222.1039 -17.63
223.09 C12H15O4+ 1 223.0965 -29.07
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
228.11 C15H16O2+ 1 228.1145 -19.64
229.09 C14H13O3+ 2 229.0859 17.81
233.1 C17H13O+ 1 233.0961 16.77
237.09 C16H13O2+ 1 237.091 -4.24
239.11 C16H15O2+ 1 239.1067 13.98
240.11 C16H16O2+ 1 240.1145 -18.66
241.12 C16H17O2+ 1 241.1223 -9.56
242.11 C19H14+ 1 242.109 4.12
242.12 C16H18O2+ 1 242.1301 -41.84
249.09 C17H13O2+ 1 249.091 -4.04
252.11 C17H16O2+ 1 252.1145 -17.77
255.11 C20H15+ 2 255.1168 -26.76
257.1 C19H13O+ 1 257.0961 15.2
258.1 C19H14O+ 2 258.1039 -15.17
267.1 C17H15O3+ 1 267.1016 -5.88
268.09 C20H12O+ 1 268.0883 6.47
271.18 C15H27O4+ 2 271.1904 -38.3
273.13 C20H17O+ 1 273.1274 9.55
273.2 C18H25O2+ 1 273.1849 55.25
275.11 C19H15O2+ 1 275.1067 12.15
283.11 C21H15O+ 2 283.1117 -6.15
287.13 C17H19O4+ 2 287.1278 7.71
291.14 C20H19O2+ 1 291.138 7.02
292.14 C20H20O2+ 1 292.1458 -19.79
297.13 C22H17O+ 1 297.1274 8.78
299.11 C21H15O2+ 2 299.1067 11.18
300.11 C21H16O2+ 1 300.1145 -14.93
301.12 C21H17O2+ 1 301.1223 -7.66
302.12 C21H18O2+ 1 302.1301 -33.53
304.12 C24H16+ 2 304.1247 -15.3
305.14 C24H17+ 2 305.1325 24.65
315.14 C22H19O2+ 1 315.138 6.49
316.16 C19H24O4+ 2 316.1669 -21.86
317.12 C21H17O3+ 2 317.1172 8.76
318.12 C21H18O3+ 2 318.125 -15.86
319.13 C21H19O3+ 3 319.1329 -9
320.14 C21H20O3+ 2 320.1407 -2.17
320.98 C24HO2+ 1 320.9971 -53.29
321.14 C21H21O3+ 2 321.1485 -26.53
322.14 C24H18O+ 2 322.1352 14.85
333.15 C22H21O3+ 2 333.1485 4.44
334.15 C22H22O3+ 2 334.1563 -18.99
335.16 C22H23O3+ 3 335.1642 -12.44
427.18 C28H27O4+ 1 427.1904 -24.31
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
107.05 6 6
119.04 3 3
120.05 2 2
121.06 250 250
122.07 22 22
123.07 1 1
131.05 1 1
132.06 1 1
133.06 4 4
135.04 3 3
143.08 1 1
144.05 1 1
145.06 4 4
147.08 11 11
148.08 1 1
149.09 1 1
151.05 1 1
151.11 1 1
152.06 6 6
153.07 3 3
155.08 1 1
157.07 3 3
158.07 1 1
159.08 1 1
160.09 1 1
164.06 2 2
165.07 21 21
166.08 5 5
167.09 31 31
168.09 5 5
169.07 3 3
170.08 2 2
171.08 6 6
172.08 1 1
175.07 1 1
176.06 1 1
177.07 19 19
178.07 5 5
179.09 5 5
180.09 1 1
181.07 6 6
182.07 3 3
183.08 38 38
184.08 8 8
185.1 27 27
186.1 4 4
189.09 1 1
191.09 1 1
193.07 11 11
194.07 8 8
195.08 178 178
196.09 38 38
197.07 11 11
197.09 15 15
198.07 32 32
199.08 290 290
200.08 50 50
201.09 4 4
202.07 1 1
203.09 2 2
204.08 1 1
206.07 1 1
207.08 10 10
208.09 3 3
209.1 17 17
210.09 10 10
211.08 185 185
212.08 65 65
213.09 296 296
214.1 58 58
215.1 6 6
216.1 1 1
219.17 4 4
220.18 1 1
221.1 8 8
222.1 2 2
223.09 3 3
224.08 14 14
225.09 278 278
226.1 54 54
227.11 46 46
228.11 9 9
229.09 2 2
233.1 1 1
237.09 3 3
239.11 99 99
240.11 21 21
241.12 5 5
242.11 1 1
242.12 1 1
249.09 2 2
252.11 1 1
255.11 1 1
257.1 1 1
258.1 1 1
267.1 1 1
268.09 1 1
271.18 1 1
273.13 3 3
273.2 1 1
275.11 1 1
283.11 2 2
287.13 1 1
291.14 4 4
292.14 2 2
297.13 1 1
299.11 1 1
300.11 1 1
301.12 16 16
302.12 3 3
304.12 1 1
305.14 1 1
315.14 4 4
316.16 1 1
317.12 3 3
318.12 1 1
319.13 999 999
320.14 221 221
320.98 1 1
321.14 32 32
322.14 2 2
333.15 158 158
334.15 36 36
335.16 4 4
427.18 1 1
//
