ACCESSION: MSBNK-Eawag-EQ01119909
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-017i-9200000000-55850b23dda32e7cea52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.15
  68.997 C3HO2+ 1 68.9971 -1.02
  75.023 C6H3+ 1 75.0229 0.9
  77.0386 C6H5+ 1 77.0386 0.65
  78.0338 C5H4N+ 1 78.0338 -0.16
  79.0416 C5H5N+ 1 79.0417 -0.6
  79.0542 C6H7+ 1 79.0542 -0.16
  80.0494 C5H6N+ 1 80.0495 -0.36
  89.0384 C7H5+ 1 89.0386 -1.71
  91.0542 C7H7+ 1 91.0542 0.18
  92.0494 C6H6N+ 1 92.0495 -0.67
  95.0493 C6H7O+ 1 95.0491 1.34
  96.0444 C5H6NO+ 1 96.0444 -0.05
  102.0338 C7H4N+ 1 102.0338 0.22
  102.0468 C8H6+ 1 102.0464 3.86
  103.0541 C8H7+ 1 103.0542 -1.19
  104.0494 C7H6N+ 1 104.0495 -0.84
  115.0543 C9H7+ 1 115.0542 0.39
  127.0538 C10H7+ 1 127.0542 -3
  128.0621 C10H8+ 1 128.0621 0.43
  139.0545 C11H7+ 1 139.0542 2.21
  141.0699 C11H9+ 1 141.0699 -0.06
  152.0622 C12H8+ 1 152.0621 1.11
  165.0703 C13H9+ 1 165.0699 2.55
  178.0778 C14H10+ 1 178.0777 0.45
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 8474108 981
  68.997 4523299.5 524
  75.023 1023679.6 118
  77.0386 2575645 298
  78.0338 8549308 990
  79.0416 5720066 662
  79.0542 525007 60
  80.0494 8622362 999
  89.0384 1297392.2 150
  91.0542 1906628.9 220
  92.0494 1889161.5 218
  95.0493 518884.7 60
  96.0444 2164023 250
  102.0338 540806.2 62
  102.0468 672514.1 77
  103.0541 270630.6 31
  104.0494 2624985.2 304
  115.0543 3865660 447
  127.0538 336276.9 38
  128.0621 1685398.5 195
  139.0545 341008.3 39
  141.0699 619143.4 71
  152.0622 1705604.2 197
  165.0703 956768.2 110
  178.0778 275066.5 31
//