ACCESSION: MSBNK-IPB_Halle-PB012201
RECORD_TITLE: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol; LC-ESI-QTOF; MS2; CE: 29.3881025; [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$NAME: 2-oxapentacyclo[21.2.2.13,7.110,14.015,20]nonacosa-1(25),3,5,7(29),10(28),11,13,15(20),16,18,23,26-dodecaene-4,13,18-triol
CH$NAME: UTQZPYPEAXCDNU-UHFFFAOYSA-N
CH$COMPOUND_CLASS: Lignane
CH$FORMULA: C28H24O4
CH$EXACT_MASS: 424.167
CH$SMILES: C1CC2=C(C=CC(=C2)O)C3=C(C=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O
CH$IUPAC: InChI=1S/C28H24O4/c29-22-9-12-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-27(28)31)2-1-19-6-13-26(30)25(24)15-19/h4-7,9-17,29-31H,1-3,8H2
CH$LINK: PUBCHEM
CID:132535088
CH$LINK: INCHIKEY
UTQZPYPEAXCDNU-UHFFFAOYSA-N
SP$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 29.3881025
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$CHROMATOGRAPHY: RETENTION_TIME 11.877 min
AC$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 425.1747
MS$FOCUSED_ION: PRECURSOR_M/Z 425.1747
MS$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$SPLASH: splash10-03di-0392000000-b3535451cece429ea57a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.05 C7H7O+ 1 107.0491 8.02
113 C8HO+ 1 113.0022 -19.39
119.05 C8H7O+ 1 119.0491 7.21
119.08 C9H11+ 1 119.0855 -46.41
120.06 C8H8O+ 1 120.057 25.27
121.06 C8H9O+ 1 121.0648 -39.58
122.06 C4H10O4+ 1 122.0574 21.63
129.07 C10H9+ 1 129.0699 0.96
130.08 C10H10+ 1 130.0777 17.67
131.05 C9H7O+ 1 131.0491 6.55
133.06 C9H9O+ 1 133.0648 -36.01
135.05 C8H7O2+ 1 135.0441 44.02
135.11 C10H15+ 1 135.1168 -50.53
141.07 C11H9+ 1 141.0699 0.87
143.08 C11H11+ 1 143.0855 -38.63
145.07 C10H9O+ 1 145.0648 35.91
146.09 C7H14O3+ 1 146.0937 -25.64
147.12 C11H15+ 1 147.1168 21.57
149.13 C11H17+ 1 149.1325 -16.61
152.06 C12H8+ 1 152.0621 -13.49
153.07 C12H9+ 1 153.0699 0.81
157.1 C12H13+ 1 157.1012 -7.49
159.11 C12H15+ 2 159.1168 -42.9
161.13 C12H17+ 1 161.1325 -15.37
163.15 C12H19+ 1 163.1481 11.48
165.07 C13H9+ 1 165.0699 0.75
166.08 C13H10+ 1 166.0777 13.84
167.09 C13H11+ 1 167.0855 26.77
168.06 C12H8O+ 1 168.057 18.05
168.09 C13H12+ 1 168.0934 -19.94
169.02 C11H5O2+ 1 169.0284 -49.73
170.08 C12H10O+ 1 170.0726 43.41
171.11 C13H15+ 2 171.1168 -39.9
173.06 C11H9O2+ 1 173.0597 1.7
175.15 C13H19+ 1 175.1481 10.69
177.07 C14H9+ 1 177.0699 0.7
177.16 C13H21+ 1 177.1638 -21.32
178.08 C14H10+ 1 178.0777 12.91
179.08 C14H11+ 2 179.0855 -30.86
179.15 C12H19O+ 1 179.143 38.84
180.1 C14H12+ 1 180.0934 36.92
181.07 C13H9O+ 1 181.0648 28.77
182.08 C13H10O+ 1 182.0726 40.55
183.08 C13H11O+ 1 183.0804 -2.41
184.08 C9H12O4+ 2 184.073 37.97
185.09 C13H13O+ 2 185.0961 -32.91
186.11 C13H14O+ 1 186.1039 32.69
187.15 C14H19+ 1 187.1481 10.01
188.08 C12H12O2+ 1 188.0832 -16.91
190.17 C14H22+ 1 190.1716 -8.42
191.18 C14H23+ 1 191.1794 3
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 C13H9O2+ 2 197.0597 52.24
198.07 C13H10O2+ 1 198.0675 12.47
199.08 C13H11O2+ 1 199.0754 23.33
200.08 C13H12O2+ 1 200.0832 -15.9
201.08 C13H13O2+ 1 201.091 -54.73
201.16 C15H21+ 2 201.1638 -18.78
203.08 C16H11+ 2 203.0855 -27.21
203.18 C15H23+ 1 203.1794 2.82
204.18 C15H24+ 2 204.1873 -35.52
206.07 C15H10O+ 1 206.0726 -12.7
208.09 C15H12O+ 1 208.0883 8.33
209.1 C15H13O+ 1 209.0961 18.69
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
215.18 C16H23+ 1 215.1794 2.66
217.2 C16H25+ 1 217.1951 22.67
219.09 C16H11O+ 2 219.0804 43.63
219.17 C15H23O+ 2 219.1743 -19.81
220.18 C15H24O+ 2 220.1822 -9.84
221.1 C16H13O+ 1 221.0961 17.68
221.19 C15H25O+ 1 221.19 0.04
222.1 C16H14O+ 2 222.1039 -17.63
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
227.1 C15H15O2+ 1 227.1067 -29.31
227.18 C17H23+ 1 227.1794 2.52
228.11 C15H16O2+ 1 228.1145 -19.64
229.19 C17H25+ 2 229.1951 -22.15
231.13 C15H19O2+ 1 231.138 -34.42
233.09 C17H13O+ 2 233.0961 -26.13
237.09 C16H13O2+ 1 237.091 -4.24
238.1 C16H14O2+ 1 238.0988 4.91
239.11 C16H15O2+ 1 239.1067 13.98
240.11 C16H16O2+ 1 240.1145 -18.66
241.12 C16H17O2+ 1 241.1223 -9.56
247.17 C16H23O2+ 1 247.1693 3.01
251.19 C15H25NO2+ 1 251.188 8.04
253.19 C19H25+ 2 253.1951 -20.05
267.12 C21H15+ 1 267.1168 11.88
268.14 C18H20O2+ 1 268.1458 -21.56
270.11 C20H14O+ 2 270.1039 22.52
278.11 C22H14+ 2 278.109 3.59
286.11 C17H18O4+ 2 286.12 -34.81
291.14 C20H19O2+ 1 291.138 7.02
295.11 C22H15O+ 2 295.1117 -5.9
296.13 C22H16O+ 2 296.1196 35.23
297.13 C22H17O+ 1 297.1274 8.78
299.1 C21H15O2+ 1 299.1067 -22.25
300.12 C21H16O2+ 2 300.1145 18.39
301.12 C21H17O2+ 1 301.1223 -7.66
302.11 C24H14+ 2 302.109 3.3
303.13 C21H19O2+ 1 303.138 -26.25
306.13 C20H18O3+ 2 306.125 16.18
313.12 C22H17O2+ 1 313.1223 -7.37
314.13 C22H18O2+ 1 314.1301 -0.42
315.13 C22H19O2+ 1 315.138 -25.25
316.14 C22H20O2+ 1 316.1458 -18.29
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
321.14 C21H21O3+ 2 321.1485 -26.53
329.12 C22H17O3+ 2 329.1172 8.44
331.13 C22H19O3+ 3 331.1329 -8.67
332.14 C22H20O3+ 2 332.1407 -2.1
333.14 C22H21O3+ 2 333.1485 -25.58
334.15 C22H22O3+ 2 334.1563 -18.99
425.18 C28H25O4+ 1 425.1747 12.38
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
107.05 4 4
113 11 11
119.05 5 5
119.08 6 6
120.06 11 11
121.06 89 89
122.06 9 9
129.07 9 9
130.08 4 4
131.05 8 8
133.06 14 14
135.05 17 17
135.11 8 8
141.07 5 5
143.08 4 4
145.07 9 9
146.09 11 11
147.12 15 15
149.13 14 14
152.06 6 6
153.07 17 17
157.1 8 8
159.11 20 20
161.13 13 13
163.15 21 21
165.07 87 87
166.08 19 19
167.09 70 70
168.06 4 4
168.09 5 5
169.02 38 38
170.08 7 7
171.11 10 10
173.06 4 4
175.15 12 12
177.07 23 23
177.16 12 12
178.08 20 20
179.08 35 35
179.15 13 13
180.1 4 4
181.07 39 39
182.08 29 29
183.08 148 148
184.08 21 21
185.09 54 54
186.11 7 7
187.15 12 12
188.08 5 5
190.17 8 8
191.18 17 17
193.07 52 52
194.07 50 50
195.08 220 220
196.09 132 132
197.07 147 147
198.07 66 66
199.08 635 635
200.08 98 98
201.08 14 14
201.16 35 35
203.08 9 9
203.18 42 42
204.18 8 8
206.07 9 9
208.09 35 35
209.1 131 131
211.08 934 934
212.08 901 901
213.09 999 999
214.1 142 142
215.1 23 23
215.18 16 16
217.2 11 11
219.09 6 6
219.17 40 40
220.18 5 5
221.1 46 46
221.19 6 6
222.1 25 25
223.08 58 58
224.08 170 170
225.09 748 748
226.1 148 148
227.1 46 46
227.18 13 13
228.11 10 10
229.19 16 16
231.13 6 6
233.09 5 5
237.09 47 47
238.1 19 19
239.11 674 674
240.11 140 140
241.12 17 17
247.17 4 4
251.19 4 4
253.19 11 11
267.12 6 6
268.14 5 5
270.11 4 4
278.11 4 4
286.11 14 14
291.14 10 10
295.11 12 12
296.13 5 5
297.13 7 7
299.1 20 20
300.12 9 9
301.12 41 41
302.11 10 10
303.13 41 41
306.13 7 7
313.12 28 28
314.13 17 17
315.13 15 15
316.14 50 50
317.12 203 203
318.12 52 52
319.13 867 867
320.14 195 195
321.14 25 25
329.12 7 7
331.13 70 70
332.14 205 205
333.14 50 50
334.15 10 10
425.18 35 35
//
