ACCESSION: MSBNK-Eawag-EQ01119904
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11199
CH$NAME: Afidopyropen
CH$NAME: [5-(cyclopropanecarbonyloxy)-9,18-dihydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H39NO9
CH$EXACT_MASS: 593.2625
CH$SMILES: CC12CCC(C(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
CH$IUPAC: InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3
CH$LINK: PUBCHEM
CID:71510327
CH$LINK: INCHIKEY
LRZWFURXIMFONG-UHFFFAOYSA-N
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.509 min
MS$FOCUSED_ION: BASE_PEAK 594.2694
MS$FOCUSED_ION: PRECURSOR_M/Z 594.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0002-1910000000-0a7ca89d6b8478ce2500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 1.9
69.0335 C4H5O+ 1 69.0335 -0.04
78.0337 C5H4N+ 1 78.0338 -1.24
79.0542 C6H7+ 1 79.0542 -0.74
80.0494 C5H6N+ 1 80.0495 -0.84
81.0699 C6H9+ 1 81.0699 0.88
91.0545 C7H7+ 1 91.0542 3.28
92.0493 C6H6N+ 1 92.0495 -1.58
93.0698 C7H9+ 1 93.0699 -1
95.0492 C6H7O+ 1 95.0491 0.69
95.0857 C7H11+ 1 95.0855 1.97
104.0494 C7H6N+ 1 104.0495 -1.06
105.0696 C8H9+ 1 105.0699 -2.72
106.0288 C6H4NO+ 1 106.0287 0.3
107.0853 C8H11+ 1 107.0855 -1.71
109.0649 C7H9O+ 1 109.0648 0.67
117.0699 C9H9+ 1 117.0699 0.35
119.0857 C9H11+ 1 119.0855 1.08
120.0443 C7H6NO+ 1 120.0444 -0.79
121.0289 C7H5O2+ 1 121.0284 4.19
121.0642 C8H9O+ 1 121.0648 -4.51
121.1014 C9H13+ 1 121.1012 1.53
122.06 C7H8NO+ 1 122.06 -0.06
123.0441 C7H7O2+ 1 123.0441 0.62
129.0699 C10H9+ 1 129.0699 0.32
130.0289 C8H4NO+ 1 130.0287 1.36
131.0854 C10H11+ 1 131.0855 -1.06
133.1008 C10H13+ 1 133.1012 -2.5
135.0805 C9H11O+ 1 135.0804 0.12
135.1175 C10H15+ 1 135.1168 4.69
142.0778 C11H10+ 1 142.0777 0.38
143.0855 C11H11+ 1 143.0855 -0.35
145.1013 C11H13+ 1 145.1012 0.54
147.0805 C10H11O+ 1 147.0804 0.73
148.0393 C8H6NO2+ 1 148.0393 -0.01
149.0594 C9H9O2+ 1 149.0597 -2.26
155.0858 C12H11+ 1 155.0855 2.01
156.0934 C12H12+ 1 156.0934 0.06
157.1014 C12H13+ 1 157.1012 1.43
159.0804 C11H11O+ 1 159.0804 -0.43
160.0392 C9H6NO2+ 1 160.0393 -0.44
161.0963 C11H13O+ 1 161.0961 1.02
167.0852 C13H11+ 1 167.0855 -2.11
169.1009 C13H13+ 1 169.1012 -1.61
171.0806 C12H11O+ 1 171.0804 1.16
173.0602 C11H9O2+ 1 173.0597 2.98
173.096 C12H13O+ 1 173.0961 -0.42
173.1327 C13H17+ 1 173.1325 1.38
174.0554 C10H8NO2+ 1 174.055 2.55
178.0496 C9H8NO3+ 1 178.0499 -1.52
179.0856 C14H11+ 1 179.0855 0.21
183.0805 C13H11O+ 1 183.0804 0.06
185.1326 C14H17+ 1 185.1325 0.87
187.0757 C12H11O2+ 1 187.0754 1.8
187.1115 C13H15O+ 1 187.1117 -1.1
190.0499 C10H8NO3+ 1 190.0499 0.27
194.1088 C15H14+ 1 194.109 -0.93
195.0807 C14H11O+ 1 195.0804 1.25
197.0598 C13H9O2+ 1 197.0597 0.3
197.0961 C14H13O+ 1 197.0961 0.11
197.1323 C15H17+ 1 197.1325 -0.71
202.05 C11H8NO3+ 1 202.0499 0.58
211.1476 C16H19+ 1 211.1481 -2.65
215.0701 C13H11O3+ 1 215.0703 -0.65
218.0444 C11H8NO4+ 1 218.0448 -1.74
219.0515 C11H9NO4+ 1 219.0526 -4.92
222.1035 C16H14O+ 1 222.1039 -1.79
237.1276 C17H17O+ 1 237.1274 0.79
240.0652 C14H10NO3+ 1 240.0655 -1.19
255.1392 C17H19O2+ 1 255.138 4.72
265.1221 C18H17O2+ 1 265.1223 -0.97
283.1333 C18H19O3+ 1 283.1329 1.4
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
67.0544 590386.2 10
69.0335 14343944 261
78.0337 3976442.8 72
79.0542 815890.2 14
80.0494 1191702.4 21
81.0699 1680342.2 30
91.0545 1734946.5 31
92.0493 1029342.3 18
93.0698 1729833.1 31
95.0492 350450.5 6
95.0857 680693.2 12
104.0494 1931372.5 35
105.0696 1968468.5 35
106.0288 18150388 330
107.0853 1968940.8 35
109.0649 570780.7 10
117.0699 770185.4 14
119.0857 2776914.5 50
120.0443 1087020.1 19
121.0289 493500.7 8
121.0642 806945.6 14
121.1014 466454.8 8
122.06 5533014 100
123.0441 965715.5 17
129.0699 680112.7 12
130.0289 602205.1 10
131.0854 1654348.4 30
133.1008 1740036.1 31
135.0805 619923.8 11
135.1175 344099.3 6
142.0778 570510.8 10
143.0855 1661468 30
145.1013 2190689 39
147.0805 754742.9 13
148.0393 54875872 999
149.0594 618907.9 11
155.0858 790090.6 14
156.0934 578390.4 10
157.1014 1294882.6 23
159.0804 677205 12
160.0392 4978217.5 90
161.0963 1746791.4 31
167.0852 859013.2 15
169.1009 1393121.8 25
171.0806 1012262.9 18
173.0602 364640.3 6
173.096 1130976.4 20
173.1327 476968.1 8
174.0554 450071.4 8
178.0496 806991.9 14
179.0856 457550.4 8
183.0805 475696.8 8
185.1326 758719.2 13
187.0757 663185.4 12
187.1115 1514620.4 27
190.0499 1539804 28
194.1088 359241.6 6
195.0807 654770.4 11
197.0598 1342077.6 24
197.0961 830308.6 15
197.1323 439939.8 8
202.05 11588385 210
211.1476 314742.2 5
215.0701 683197.6 12
218.0444 447525.6 8
219.0515 315868.2 5
222.1035 410380.8 7
237.1276 682671.8 12
240.0652 571805.9 10
255.1392 608529.8 11
265.1221 1936435.2 35
283.1333 982323.2 17
//
