ACCESSION: MSBNK-Eawag-EQ01119906
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0002-4900000000-6e92aa1560d01716f003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.44
67.0542 C5H7+ 1 67.0542 -0.83
68.997 C3HO2+ 1 68.9971 -1.24
69.0335 C4H5O+ 1 69.0335 0.29
77.0385 C6H5+ 1 77.0386 -1.43
78.0338 C5H4N+ 1 78.0338 -0.26
79.0417 C5H5N+ 1 79.0417 1.23
79.0543 C6H7+ 1 79.0542 0.52
80.0495 C5H6N+ 1 80.0495 -0.27
81.0699 C6H9+ 1 81.0699 0.5
91.0542 C7H7+ 1 91.0542 -0.41
92.0495 C6H6N+ 1 92.0495 0.08
93.0698 C7H9+ 1 93.0699 -0.67
95.049 C6H7O+ 1 95.0491 -1.15
96.0444 C5H6NO+ 1 96.0444 0.58
102.034 C7H4N+ 1 102.0338 1.72
103.054 C8H7+ 1 103.0542 -2.22
104.0495 C7H6N+ 1 104.0495 0.04
105.0698 C8H9+ 1 105.0699 -0.76
106.0287 C6H4NO+ 1 106.0287 0.02
107.0857 C8H11+ 1 107.0855 1.92
110.0598 C6H8NO+ 1 110.06 -2.06
115.0541 C9H7+ 1 115.0542 -1.26
117.07 C9H9+ 1 117.0699 0.88
118.0654 C8H8N+ 1 118.0651 2
119.0853 C9H11+ 1 119.0855 -1.55
120.0444 C7H6NO+ 1 120.0444 0.23
121.0285 C7H5O2+ 1 121.0284 1.17
121.0648 C8H9O+ 1 121.0648 -0.23
122.06 C7H8NO+ 1 122.06 0.06
128.0618 C10H8+ 1 128.0621 -1.83
129.0698 C10H9+ 1 129.0699 -0.39
130.0288 C8H4NO+ 1 130.0287 0.3
131.0853 C10H11+ 1 131.0855 -1.64
133.1011 C10H13+ 1 133.1012 -0.21
134.0601 C8H8NO+ 1 134.06 0.58
141.0698 C11H9+ 1 141.0699 -0.71
142.0777 C11H10+ 1 142.0777 -0.15
143.0855 C11H11+ 1 143.0855 -0.45
145.0644 C10H9O+ 1 145.0648 -2.66
146.0603 C9H8NO+ 1 146.06 1.46
148.0393 C8H6NO2+ 1 148.0393 0.09
153.0698 C12H9+ 1 153.0699 -0.68
154.0778 C12H10+ 1 154.0777 0.63
155.0854 C12H11+ 1 155.0855 -0.74
156.0933 C12H12+ 1 156.0934 -0.04
157.1006 C12H13+ 1 157.1012 -3.62
159.0803 C11H11O+ 1 159.0804 -0.91
160.0394 C9H6NO2+ 1 160.0393 0.9
162.0549 C9H8NO2+ 1 162.055 -0.31
165.0697 C13H9+ 1 165.0699 -1.15
167.0858 C13H11+ 1 167.0855 1.54
169.0649 C12H9O+ 1 169.0648 0.69
169.1012 C13H13+ 1 169.1012 0.28
171.0799 C12H11O+ 1 171.0804 -3.04
179.0853 C14H11+ 1 179.0855 -1.24
181.0654 C13H9O+ 1 181.0648 3.23
183.0801 C13H11O+ 1 183.0804 -1.86
195.0801 C14H11O+ 1 195.0804 -1.8
207.0807 C15H11O+ 1 207.0804 1.48
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
65.0386 4084051.5 110
67.0542 771253.1 20
68.997 1981846.1 53
69.0335 7176731.5 193
77.0385 1368122.8 36
78.0338 15305181 412
79.0417 1696564.5 45
79.0543 1814838 48
80.0495 9850839 265
81.0699 1093796.6 29
91.0542 5023150.5 135
92.0495 7630675 205
93.0698 1069238.5 28
95.049 670328.6 18
96.0444 1162805.5 31
102.034 620995.9 16
103.054 863355.8 23
104.0495 9317655 251
105.0698 2920522.2 78
106.0287 15724927 424
107.0857 959834.4 25
110.0598 769512.3 20
115.0541 1858365.2 50
117.07 1428267.6 38
118.0654 805450.1 21
119.0853 1453408.9 39
120.0444 6848937.5 184
121.0285 606931.4 16
121.0648 616898.3 16
122.06 4437253 119
128.0618 2296191 61
129.0698 1447970.8 39
130.0288 2878470.2 77
131.0853 1159640 31
133.1011 526132.2 14
134.0601 519943.1 14
141.0698 1585939.1 42
142.0777 1169559 31
143.0855 1229392.9 33
145.0644 580858.9 15
146.0603 336703.2 9
148.0393 37045404 999
153.0698 1048776.1 28
154.0778 510816.2 13
155.0854 1007170.9 27
156.0933 418723.9 11
157.1006 353052.6 9
159.0803 583362.2 15
160.0394 434921.4 11
162.0549 422843.4 11
165.0697 1339991.6 36
167.0858 1274882.9 34
169.0649 793722.8 21
169.1012 702997.1 18
171.0799 431394.6 11
179.0853 1244413.2 33
181.0654 496333.8 13
183.0801 405451 10
195.0801 467132.3 12
207.0807 352822.1 9
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