ACCESSION: MSBNK-IPB_Halle-PB010401
RECORD_TITLE: Marchantin G 3; 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$NAME: Marchantin G 3
CH$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$CHROMATOGRAPHY: RETENTION_TIME 8.215 min
AC$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$SPLASH: splash10-004i-0090000000-157e88105b8e23c1ed78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.04 C8H7O2+ 1 135.0441 -30.03
136.05 C8H8O2+ 1 136.0519 -13.82
139.03 C3H7O6+ 1 139.0237 45.21
141.07 C11H9+ 2 141.0699 0.87
145.1 C11H13+ 2 145.1012 -8.11
151.05 C12H7+ 1 151.0542 -27.98
155.08 C12H11+ 1 155.0855 -35.64
159.08 C11H11O+ 2 159.0804 -2.77
161.06 C10H9O2+ 1 161.0597 1.83
164.07 C6H12O5+ 1 164.0679 12.65
167.08 C13H11+ 2 167.0855 -33.08
168.06 C5H12O6+ 2 168.0628 -16.9
169.06 C12H9O+ 1 169.0648 -28.34
174.1 C12H14O+ 2 174.1039 -22.5
179.09 C7H15O5+ 2 179.0914 -7.82
180.08 C10H12O3+ 1 180.0781 10.58
181.07 C6H13O6+ 2 181.0707 -3.67
182.07 C13H10O+ 2 182.0726 -14.37
183.08 C13H11O+ 2 183.0804 -2.41
184.08 C9H12O4+ 2 184.073 37.97
186.07 C12H10O2+ 1 186.0675 13.27
192.09 C15H12+ 2 192.0934 -17.45
193.09 C11H13O3+ 2 193.0859 21.13
194.07 C14H10O+ 2 194.0726 -13.48
195.08 C14H11O+ 2 195.0804 -2.26
196.07 C10H12O4+ 1 196.073 -15.35
197.06 C13H9O2+ 1 197.0597 1.49
199.07 C13H11O2+ 2 199.0754 -26.9
201.09 C13H13O2+ 1 201.091 -5
203.18 C15H23+ 1 203.1794 2.82
207.08 C15H11O+ 2 207.0804 -2.13
208.09 C15H12O+ 2 208.0883 8.33
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
213.08 C10H13O5+ 2 213.0757 19.95
215.07 C13H11O3+ 1 215.0703 -1.26
216.07 C9H12O6+ 2 216.0628 33.14
218.07 C16H10O+ 3 218.0726 -12
221.06 C15H9O2+ 1 221.0597 1.33
224.08 C15H12O2+ 2 224.0832 -14.2
225.08 C11H13O5+ 2 225.0757 18.88
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
236.1 C13H16O4+ 1 236.1043 -18.26
237.09 C16H13O2+ 1 237.091 -4.24
239.07 C15H11O3+ 1 239.0703 -1.13
240.07 C11H12O6+ 3 240.0628 29.83
241.08 C15H13O3+ 2 241.0859 -24.56
242.08 C11H14O6+ 3 242.0785 6.24
243.07 C14H11O4+ 2 243.0652 19.81
244.09 C18H12O+ 2 244.0883 7.1
251.08 C20H11+ 3 251.0855 -22.01
253.08 C16H13O3+ 2 253.0859 -23.39
254.09 C16H14O3+ 2 254.0937 -14.74
255.09 C12H15O6+ 3 255.0863 14.45
256.09 C19H12O+ 2 256.0883 6.77
263.07 C17H11O3+ 3 263.0703 -1.03
266.12 C14H18O5+ 2 266.1149 19.26
268.1 C13H16O6+ 3 268.0941 21.86
269.1 C13H17O6+ 2 269.102 -7.3
271.1 C16H15O4+ 2 271.0965 12.96
280.13 C15H20O5+ 3 280.1305 -1.87
285.1 C20H13O2+ 2 285.091 31.55
287.11 C20H15O2+ 1 287.1067 11.65
290.15 C17H22O4+ 2 290.1513 -4.34
291.13 C16H19O5+ 2 291.1227 25.07
307.11 C23H15O+ 3 307.1117 -5.67
313.09 C21H13O3+ 3 313.0859 13.03
315.11 C25H15+ 3 315.1168 -21.66
316.1 C17H16O6+ 3 316.0941 18.54
317.11 C21H17O3+ 3 317.1172 -22.77
318.11 C17H18O6+ 3 318.1098 0.66
319.13 C21H19O3+ 4 319.1329 -9
320.13 C17H20O6+ 3 320.1254 14.25
330.11 C18H18O6+ 3 330.1098 0.64
333.11 C21H17O4+ 3 333.1121 -6.41
342.12 C23H18O3+ 4 342.125 -14.75
345.08 C21H13O5+ 2 345.0757 12.32
347.1 C25H15O2+ 2 347.1067 -19.18
348.11 C25H16O2+ 2 348.1145 -12.87
349.11 C21H17O5+ 2 349.1071 8.45
350.11 C28H14+ 4 350.109 2.85
351.12 C21H19O5+ 4 351.1227 -7.69
355.14 C24H19O3+ 3 355.1329 20.07
360.09 C22H16O5+ 2 360.0992 -25.62
363.09 C21H15O6+ 3 363.0863 10.15
367.13 C25H19O3+ 3 367.1329 -7.82
373.15 C24H21O4+ 2 373.1434 17.59
383.14 C22H23O6+ 2 383.1489 -23.27
398.17 C26H22O4+ 1 398.1513 47.07
408.16 C27H20O4+ 1 408.1356 59.76
409.15 C27H21O4+ 1 409.1434 16.04
410.16 C27H22O4+ 1 410.1513 21.31
413.14 C26H21O5+ 1 413.1384 3.99
425.14 C27H21O5+ 1 425.1384 3.88
453.13 C28H21O6+ 1 453.1333 -7.2
454.16 C28H22O6+ 1 454.1411 41.64
455.15 C28H23O6+ 1 455.1489 2.38
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
135.04 3 3
136.05 1 1
139.03 1 1
141.07 2 2
145.1 4 4
151.05 2 2
155.08 7 7
159.08 5 5
161.06 2 2
164.07 12 12
167.08 2 2
168.06 3 3
169.06 5 5
174.1 2 2
179.09 4 4
180.08 5 5
181.07 10 10
182.07 5 5
183.08 33 33
184.08 9 9
186.07 5 5
192.09 7 7
193.09 3 3
194.07 3 3
195.08 5 5
196.07 11 11
197.06 19 19
199.07 21 21
201.09 13 13
203.18 4 4
207.08 3 3
208.09 4 4
209.06 11 11
210.07 14 14
211.08 101 101
212.08 38 38
213.08 60 60
215.07 93 93
216.07 11 11
218.07 2 2
221.06 5 5
224.08 10 10
225.08 37 37
226.06 254 254
227.07 230 230
228.07 50 50
229.09 999 999
230.09 156 156
231.09 12 12
236.1 3 3
237.09 4 4
239.07 43 43
240.07 34 34
241.08 51 51
242.08 24 24
243.07 4 4
244.09 3 3
251.08 2 2
253.08 27 27
254.09 17 17
255.09 13 13
256.09 10 10
263.07 2 2
266.12 1 1
268.1 7 7
269.1 4 4
271.1 4 4
280.13 15 15
285.1 3 3
287.11 4 4
290.15 2 2
291.13 3 3
307.11 3 3
313.09 3 3
315.11 4 4
316.1 6 6
317.11 12 12
318.11 12 12
319.13 48 48
320.13 15 15
330.11 9 9
333.11 5 5
342.12 1 1
345.08 6 6
347.1 11 11
348.11 14 14
349.11 15 15
350.11 4 4
351.12 2 2
355.14 2 2
360.09 2 2
363.09 16 16
367.13 4 4
373.15 1 1
383.14 2 2
398.17 7 7
408.16 13 13
409.15 9 9
410.16 5 5
413.14 2 2
425.14 3 3
453.13 62 62
454.16 40 40
455.15 72 72
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