ACCESSION: MSBNK-Eawag-EQ01119908
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-00pi-9300000000-d0177b27e10d083a112f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.27
68.9971 C3HO2+ 1 68.9971 -0.36
69.0335 C4H5O+ 1 69.0335 0.29
75.023 C6H3+ 1 75.0229 0.9
77.0386 C6H5+ 1 77.0386 0.35
78.0338 C5H4N+ 1 78.0338 -0.26
79.0416 C5H5N+ 1 79.0417 -0.41
79.0542 C6H7+ 1 79.0542 -0.06
80.0494 C5H6N+ 1 80.0495 -0.36
89.0389 C7H5+ 1 89.0386 3.77
91.0542 C7H7+ 1 91.0542 -0.24
92.0494 C6H6N+ 1 92.0495 -0.34
95.0492 C6H7O+ 1 95.0491 0.13
96.0445 C5H6NO+ 1 96.0444 1.06
102.0338 C7H4N+ 1 102.0338 -0.23
102.0467 C8H6+ 1 102.0464 3.11
103.0542 C8H7+ 1 103.0542 -0.15
104.0494 C7H6N+ 1 104.0495 -0.62
105.0701 C8H9+ 1 105.0699 2.58
106.029 C6H4NO+ 1 106.0287 2.18
110.0601 C6H8NO+ 1 110.06 0.64
115.0541 C9H7+ 1 115.0542 -0.67
117.0694 C9H9+ 1 117.0699 -4.08
120.0443 C7H6NO+ 1 120.0444 -0.54
122.0598 C7H8NO+ 1 122.06 -1.69
127.0545 C10H7+ 1 127.0542 1.81
128.062 C10H8+ 1 128.0621 -0.04
129.0702 C10H9+ 1 129.0699 2.45
130.0292 C8H4NO+ 1 130.0287 3.59
139.0543 C11H7+ 1 139.0542 0.67
141.0703 C11H9+ 1 141.0699 3.07
148.0392 C8H6NO2+ 1 148.0393 -0.94
152.062 C12H8+ 1 152.0621 -0.6
153.07 C12H9+ 1 153.0699 0.82
165.0697 C13H9+ 1 165.0699 -0.78
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 15462904 807
68.9971 5809920.5 303
69.0335 836361.5 43
75.023 934559.4 48
77.0386 4128401.5 215
78.0338 19121792 999
79.0416 6853143 358
79.0542 1392769.9 72
80.0494 18931906 989
89.0389 1046594.5 54
91.0542 3964994.8 207
92.0494 5330204.5 278
95.0492 842965.2 44
96.0445 2588118.8 135
102.0338 1295254 67
102.0467 630219.6 32
103.0542 854399.2 44
104.0494 6934073.5 362
105.0701 742245.7 38
106.029 570028.5 29
110.0601 494243.8 25
115.0541 5075455 265
117.0694 468338.6 24
120.0443 1415113.1 73
122.0598 317744.6 16
127.0545 735567.6 38
128.062 3578561.8 186
129.0702 657895.7 34
130.0292 553972.8 28
139.0543 271468.4 14
141.0703 1196360.9 62
148.0392 1452394.1 75
152.062 2164908.8 113
153.07 678036 35
165.0697 2153336.2 112
//
