ACCESSION: MSBNK-Eawag-EQ01119903
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0fr2-1960000000-b845d8cef3b900719819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0335 C4H5O+ 1 69.0335 -0.37
78.0339 C5H4N+ 1 78.0338 0.42
79.0541 C6H7+ 1 79.0542 -1.8
81.07 C6H9+ 1 81.0699 1.63
91.0543 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 -0.18
95.0855 C7H11+ 1 95.0855 -0.12
104.0496 C7H6N+ 1 104.0495 0.85
105.0698 C8H9+ 1 105.0699 -1.05
106.0287 C6H4NO+ 1 106.0287 -0.2
107.0855 C8H11+ 1 107.0855 -0.5
109.1009 C8H13+ 1 109.1012 -2.14
119.0857 C9H11+ 1 119.0855 1.53
121.0651 C8H9O+ 1 121.0648 2.67
122.0599 C7H8NO+ 1 122.06 -0.81
123.044 C7H7O2+ 1 123.0441 -0.25
131.0856 C10H11+ 1 131.0855 0.57
133.1011 C10H13+ 1 133.1012 -0.32
135.0805 C9H11O+ 1 135.0804 0.69
135.1166 C10H15+ 1 135.1168 -1.97
143.0856 C11H11+ 1 143.0855 0.72
145.1011 C11H13+ 1 145.1012 -0.2
147.0807 C10H11O+ 1 147.0804 1.66
147.1166 C11H15+ 1 147.1168 -1.61
148.0393 C8H6NO2+ 1 148.0393 -0.32
149.0602 C9H9O2+ 1 149.0597 3.16
155.0854 C12H11+ 1 155.0855 -0.84
157.1012 C12H13+ 1 157.1012 0.36
159.0802 C11H11O+ 1 159.0804 -1.48
159.1167 C12H15+ 1 159.1168 -1.06
160.0393 C9H6NO2+ 1 160.0393 -0.15
161.0962 C11H13O+ 1 161.0961 0.74
161.1327 C12H17+ 1 161.1325 1.54
169.1013 C13H13+ 1 169.1012 1
171.0803 C12H11O+ 1 171.0804 -0.81
171.1168 C13H15+ 1 171.1168 0.12
173.096 C12H13O+ 1 173.0961 -0.24
173.1323 C13H17+ 1 173.1325 -1
185.1326 C14H17+ 1 185.1325 0.7
187.076 C12H11O2+ 1 187.0754 3.19
187.1116 C13H15O+ 1 187.1117 -0.61
187.1476 C14H19+ 1 187.1481 -2.78
189.128 C13H17O+ 1 189.1274 3.06
190.0499 C10H8NO3+ 1 190.0499 0.35
197.0598 C13H9O2+ 1 197.0597 0.69
197.0964 C14H13O+ 1 197.0961 1.65
197.1325 C15H17+ 1 197.1325 0.14
202.0498 C11H8NO3+ 1 202.0499 -0.25
202.1348 C14H18O+ 1 202.1352 -1.94
203.1429 C14H19O+ 1 203.143 -0.71
209.1323 C16H17+ 1 209.1325 -0.73
211.1481 C16H19+ 1 211.1481 -0.19
215.0704 C13H11O3+ 1 215.0703 0.48
215.1425 C15H19O+ 1 215.143 -2.51
216.0656 C12H10NO3+ 1 216.0655 0.3
218.0446 C11H8NO4+ 1 218.0448 -0.9
219.0527 C11H9NO4+ 1 219.0526 0.58
237.1278 C17H17O+ 1 237.1274 1.56
239.143 C17H19O+ 1 239.143 -0.34
240.066 C14H10NO3+ 1 240.0655 2.11
242.0816 C14H12NO3+ 1 242.0812 1.75
255.1377 C17H19O2+ 1 255.138 -1.14
257.1535 C17H21O2+ 1 257.1536 -0.39
265.1225 C18H17O2+ 1 265.1223 0.76
266.0812 C16H12NO3+ 1 266.0812 0.07
268.0966 C16H14NO3+ 1 268.0968 -0.7
270.0762 C15H12NO4+ 1 270.0761 0.27
280.0974 C17H14NO3+ 1 280.0968 1.99
283.1324 C18H19O3+ 1 283.1329 -1.51
318.1116 C20H16NO3+ 1 318.1125 -2.69
344.1285 C22H18NO3+ 1 344.1281 1.02
422.1954 C25H28NO5+ 2 422.1962 -1.94
594.2705 C33H40NO9+ 1 594.2698 1.22
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
69.0335 13935811 383
78.0339 808188.8 22
79.0541 440508.4 12
81.07 1609732.5 44
91.0543 485604.4 13
93.0699 1156655.5 31
95.0855 744950.6 20
104.0496 471470.1 12
105.0698 1194079 32
106.0287 9129578 251
107.0855 1832254.9 50
109.1009 558238.2 15
119.0857 2479921.8 68
121.0651 703438.2 19
122.0599 5100287 140
123.044 851257.9 23
131.0856 934119.2 25
133.1011 1976108.9 54
135.0805 707292 19
135.1166 1098947.1 30
143.0856 1087839.9 29
145.1011 2563042.2 70
147.0807 947447.6 26
147.1166 474771.8 13
148.0393 36260524 999
149.0602 1043609.4 28
155.0854 437623.2 12
157.1012 1691381.4 46
159.0802 1016104.4 27
159.1167 1033084.6 28
160.0393 2875603 79
161.0962 2357941.8 64
161.1327 643877 17
169.1013 855505.2 23
171.0803 1126388.4 31
171.1168 1103731 30
173.096 789776.9 21
173.1323 1013747.5 27
185.1326 2638114.5 72
187.076 684357.8 18
187.1116 1338566.2 36
187.1476 829881.3 22
189.128 454999.3 12
190.0499 2953562 81
197.0598 818820 22
197.0964 1248547.8 34
197.1325 1501334.6 41
202.0498 31561502 869
202.1348 2029293.2 55
203.1429 2910498.5 80
209.1323 685297.9 18
211.1481 1413256.6 38
215.0704 620321.5 17
215.1425 823770.3 22
216.0656 905472.4 24
218.0446 1954080.1 53
219.0527 913861.1 25
237.1278 1040544.6 28
239.143 4231140 116
240.066 1049888 28
242.0816 1792612.9 49
255.1377 1199972 33
257.1535 1102979.4 30
265.1225 6373389 175
266.0812 893010.8 24
268.0966 473496.1 13
270.0762 1133753.5 31
280.0974 670074.6 18
283.1324 3238389.8 89
318.1116 2199467.8 60
344.1285 972734.8 26
422.1954 1335608.6 36
594.2705 5282330.5 145
//
