ACCESSION: MSBNK-IPB_Halle-PB010301
RECORD_TITLE: Marchantin G 2; LC-ESI-QTOF; MS2; CE: 31.6361675; [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$NAME: Marchantin G 2
CH$NAME: Marchantin G
CH$NAME: 4,5,17-trihydroxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaen-8-one
CH$COMPOUND_CLASS: Lignane
CH$FORMULA: C28H22O6
CH$EXACT_MASS: 454.142
CH$SMILES: C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)O)O)OC5=CC=C1C=C5
CH$IUPAC: InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2
CH$LINK: PUBCHEM
CID:5319275
CH$LINK: INCHIKEY
CUIZSIJMLPQKRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4477611
SP$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 31.6361675
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$CHROMATOGRAPHY: RETENTION_TIME 7.593 min
AC$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 455.1489
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1489
MS$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$SPLASH: splash10-01t9-0092100000-6112ba1c1085bb1aa31c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.06 C8H9O+ 1 121.0648 -39.58
123.04 C7H7O2+ 1 123.0441 -32.96
134.06 C5H10O4+ 1 134.0574 19.69
135.04 C8H7O2+ 1 135.0441 -30.03
136.05 C8H8O2+ 1 136.0519 -13.82
139.04 C7H7O3+ 1 139.039 7.4
163.04 C9H7O3+ 1 163.039 6.31
164.07 C6H12O5+ 1 164.0679 12.65
165.07 C13H9+ 2 165.0699 0.75
167.09 C6H15O5+ 2 167.0914 -8.38
168.06 C5H12O6+ 2 168.0628 -16.9
169.06 C12H9O+ 1 169.0648 -28.34
172.09 C12H12O+ 2 172.0883 10.07
175.07 C11H11O2+ 2 175.0754 -30.59
179.08 C14H11+ 2 179.0855 -30.86
180.05 C13H8O+ 2 180.057 -38.69
181.06 C13H9O+ 3 181.0648 -26.46
183.08 C13H11O+ 2 183.0804 -2.41
184.09 C13H12O+ 2 184.0883 9.42
185.06 C12H9O2+ 1 185.0597 1.59
190.06 C11H10O3+ 1 190.0624 -12.87
191.09 C8H15O5+ 2 191.0914 -7.33
192.09 C15H12+ 2 192.0934 -17.45
193.06 C14H9O+ 3 193.0648 -24.82
194.07 C14H10O+ 2 194.0726 -13.48
195.08 C14H11O+ 2 195.0804 -2.26
197.06 C13H9O2+ 1 197.0597 1.49
198.06 C13H10O2+ 2 198.0675 -38.02
199.08 C13H11O2+ 1 199.0754 23.33
204.09 C16H12+ 3 204.0934 -16.42
206.07 C15H10O+ 2 206.0726 -12.7
207.08 C15H11O+ 2 207.0804 -2.13
209.06 C14H9O2+ 1 209.0597 1.41
210.07 C14H10O2+ 1 210.0675 11.75
211.08 C14H11O2+ 1 211.0754 22
212.08 C14H12O2+ 2 212.0832 -15
213.05 C13H9O3+ 2 213.0546 -21.69
214.06 C13H10O3+ 2 214.0624 -11.42
215.07 C13H11O3+ 1 215.0703 -1.26
216.08 C13H12O3+ 1 216.0781 8.81
218.07 C16H10O+ 3 218.0726 -12
221.06 C15H9O2+ 1 221.0597 1.33
222.07 C15H10O2+ 1 222.0675 11.12
223.08 C15H11O2+ 1 223.0754 20.82
224.09 C15H12O2+ 1 224.0832 30.43
226.06 C14H10O3+ 2 226.0624 -10.82
227.07 C14H11O3+ 1 227.0703 -1.19
228.07 C10H12O6+ 3 228.0628 31.4
229.09 C14H13O3+ 2 229.0859 17.81
230.09 C14H14O3+ 2 230.0937 -16.28
231.09 C10H15O6+ 3 231.0863 15.95
235.08 C16H11O2+ 1 235.0754 19.76
236.08 C16H12O2+ 2 236.0832 -13.47
236.15 C18H20+ 2 236.156 -25.2
238.06 C15H10O3+ 2 238.0624 -10.27
239.07 C15H11O3+ 1 239.0703 -1.13
240.08 C15H12O3+ 2 240.0781 7.93
241.08 C15H13O3+ 2 241.0859 -24.56
242.08 C11H14O6+ 3 242.0785 6.24
250.1 C17H14O2+ 1 250.0988 4.67
251.07 C16H11O3+ 2 251.0703 -1.08
253.09 C16H13O3+ 2 253.0859 16.12
254.09 C16H14O3+ 2 254.0937 -14.74
259.1 C15H15O4+ 2 259.0965 13.56
263.07 C17H11O3+ 3 263.0703 -1.03
266.11 C21H14+ 2 266.109 3.75
269.1 C13H17O6+ 2 269.102 -7.3
271.11 C20H15O+ 3 271.1117 -6.42
273.09 C19H13O2+ 2 273.091 -3.68
274.1 C19H14O2+ 2 274.0988 4.26
275.11 C19H15O2+ 1 275.1067 12.15
280.13 C15H20O5+ 3 280.1305 -1.87
285.09 C20H13O2+ 2 285.091 -3.53
291.1 C19H15O3+ 3 291.1016 -5.4
294.14 C23H18+ 3 294.1403 -1.03
298.1 C21H14O2+ 2 298.0988 3.92
299.11 C21H15O2+ 2 299.1067 11.18
301.08 C20H13O3+ 3 301.0859 -19.66
303.1 C20H15O3+ 3 303.1016 -5.18
304.11 C20H16O3+ 3 304.1094 1.99
307.09 C19H15O4+ 2 307.0965 -21.12
313.09 C21H13O3+ 3 313.0859 13.03
314.08 C17H14O6+ 3 314.0785 4.81
315.1 C21H15O3+ 3 315.1016 -4.98
316.1 C17H16O6+ 3 316.0941 18.54
317.12 C21H17O3+ 4 317.1172 8.76
319.1 C20H15O4+ 3 319.0965 11.01
320.11 C20H16O4+ 3 320.1043 17.77
321.11 C20H17O4+ 3 321.1121 -6.65
327.11 C26H15+ 3 327.1168 -20.87
329.09 C25H13O+ 3 329.0961 -18.51
331.1 C21H15O4+ 3 331.0965 10.62
332.1 C21H16O4+ 3 332.1043 -12.98
333.11 C21H17O4+ 3 333.1121 -6.41
334.11 C21H18O4+ 2 334.12 -29.81
335.09 C20H15O5+ 4 335.0914 -4.18
336.09 C27H12+ 3 336.0934 -9.97
337.1 C27H13+ 3 337.1012 -3.49
344.1 C22H16O4+ 3 344.1043 -12.53
346.09 C21H14O5+ 2 346.0836 18.56
347.09 C21H15O5+ 4 347.0914 -4.03
348.09 C28H12+ 3 348.0934 -9.63
349.11 C21H17O5+ 2 349.1071 8.45
350.11 C28H14+ 4 350.109 2.85
362.12 C22H18O5+ 2 362.1149 14.15
363.11 C25H15O3+ 2 363.1016 23.21
409.14 C27H21O4+ 1 409.1434 -8.4
426.15 C27H22O5+ 1 426.1462 8.98
437.14 C28H21O5+ 1 437.1384 3.77
453.14 C28H21O6+ 1 453.1333 14.86
454.15 C28H22O6+ 1 454.1411 19.62
455.15 C28H23O6+ 1 455.1489 2.38
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
121.06 6 6
123.04 34 34
134.06 4 4
135.04 17 17
136.05 6 6
139.04 8 8
163.04 3 3
164.07 4 4
165.07 23 23
167.09 6 6
168.06 5 5
169.06 11 11
172.09 3 3
175.07 4 4
179.08 11 11
180.05 5 5
181.06 54 54
183.08 51 51
184.09 11 11
185.06 7 7
190.06 3 3
191.09 6 6
192.09 6 6
193.06 16 16
194.07 14 14
195.08 22 22
197.06 58 58
198.06 14 14
199.08 36 36
204.09 8 8
206.07 10 10
207.08 27 27
209.06 38 38
210.07 71 71
211.08 185 185
212.08 34 34
213.05 599 599
214.06 105 105
215.07 77 77
216.08 14 14
218.07 7 7
221.06 16 16
222.07 16 16
223.08 64 64
224.09 38 38
226.06 999 999
227.07 365 365
228.07 65 65
229.09 214 214
230.09 42 42
231.09 9 9
235.08 22 22
236.08 17 17
236.15 19 19
238.06 20 20
239.07 562 562
240.08 252 251
241.08 102 102
242.08 22 22
250.1 8 8
251.07 15 15
253.09 89 89
254.09 17 17
259.1 7 7
263.07 8 8
266.11 4 4
269.1 10 10
271.11 17 17
273.09 6 6
274.1 7 7
275.11 10 10
280.13 19 19
285.09 16 16
291.1 5 5
294.14 3 3
298.1 13 13
299.11 12 12
301.08 13 13
303.1 57 57
304.11 27 27
307.09 5 5
313.09 21 21
314.08 8 8
315.1 43 43
316.1 24 24
317.12 61 61
319.1 18 18
320.11 10 10
321.11 11 11
327.11 10 10
329.09 25 25
331.1 73 73
332.1 15 15
333.11 78 78
334.11 16 16
335.09 13 13
336.09 12 12
337.1 6 6
344.1 13 13
346.09 16 16
347.09 212 212
348.09 51 51
349.11 86 86
350.11 20 20
362.12 38 38
363.11 12 12
409.14 9 9
426.15 4 4
437.14 14 14
453.14 31 31
454.15 16 16
455.15 751 751
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