ACCESSION: MSBNK-Eawag-EQ01119907
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-00pl-9600000000-2068ace5fbfe7ae77bab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.27
67.0542 C5H7+ 1 67.0542 -0.95
68.9971 C3HO2+ 1 68.9971 -0.47
69.0335 C4H5O+ 1 69.0335 -0.37
77.0385 C6H5+ 1 77.0386 -0.94
78.0338 C5H4N+ 1 78.0338 -0.36
79.0417 C5H5N+ 1 79.0417 0.46
79.0541 C6H7+ 1 79.0542 -1.8
80.0494 C5H6N+ 1 80.0495 -0.36
91.0542 C7H7+ 1 91.0542 -0.08
92.0495 C6H6N+ 1 92.0495 -0.17
93.07 C7H9+ 1 93.0699 1.05
95.0492 C6H7O+ 1 95.0491 0.29
96.0444 C5H6NO+ 1 96.0444 -0.13
102.0337 C7H4N+ 1 102.0338 -1.27
103.0543 C8H7+ 1 103.0542 0.59
104.0495 C7H6N+ 1 104.0495 -0.18
105.07 C8H9+ 1 105.0699 1.42
106.0287 C6H4NO+ 1 106.0287 -0.7
110.0602 C6H8NO+ 1 110.06 1.75
115.0542 C9H7+ 1 115.0542 -0.27
116.0621 C9H8+ 1 116.0621 0.34
117.07 C9H9+ 1 117.0699 0.74
118.0653 C8H8N+ 1 118.0651 1.81
120.0444 C7H6NO+ 1 120.0444 0.48
122.06 C7H8NO+ 1 122.06 -0.38
127.0546 C10H7+ 1 127.0542 3.01
128.062 C10H8+ 1 128.0621 -0.4
129.0701 C10H9+ 1 129.0699 1.62
130.029 C8H4NO+ 1 130.0287 1.71
131.0854 C10H11+ 1 131.0855 -1.06
134.0599 C8H8NO+ 1 134.06 -1.01
141.0697 C11H9+ 1 141.0699 -1.47
142.0777 C11H10+ 1 142.0777 -0.15
148.0392 C8H6NO2+ 1 148.0393 -0.42
153.0699 C12H9+ 1 153.0699 0.12
155.0859 C12H11+ 1 155.0855 2.31
165.0696 C13H9+ 1 165.0699 -1.89
166.0775 C13H10+ 1 166.0777 -1.22
178.0773 C14H10+ 1 178.0777 -2.37
179.0854 C14H11+ 1 179.0855 -0.73
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
65.0386 12353181 520
67.0542 955321.7 40
68.9971 4277012.5 180
69.0335 3073169.8 129
77.0385 3862418 162
78.0338 23694174 999
79.0417 5225784.5 220
79.0541 2300323.2 96
80.0494 22311002 940
91.0542 6360053 268
92.0495 12052888 508
93.07 398248.6 16
95.0492 750244.8 31
96.0444 2800598.2 118
102.0337 1889352.6 79
103.0543 961128.3 40
104.0495 12758118 537
105.07 2047620.2 86
106.0287 4759993 200
110.0602 1119581.6 47
115.0542 5016345 211
116.0621 487317.6 20
117.07 774265.8 32
118.0653 397075.4 16
120.0444 5078555.5 214
122.06 1906188.2 80
127.0546 353157.5 14
128.062 4404762.5 185
129.0701 1488394.1 62
130.029 2126018 89
131.0854 304285.6 12
134.0599 453902.3 19
141.0697 2186771.5 92
142.0777 415864.8 17
148.0392 11806139 497
153.0699 1722827.9 72
155.0859 700480.1 29
165.0696 2801531.8 118
166.0775 266902.4 11
178.0773 1192410 50
179.0854 1232698 51
//
