ACCESSION: MSBNK-Eawag-EQ01119905
RECORD_TITLE: Afidopyropen; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0002-2900000000-420e1f50a4718f849c07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.32
67.0541 C5H7+ 1 67.0542 -1.63
68.997 C3HO2+ 1 68.9971 -1.57
69.0335 C4H5O+ 1 69.0335 -0.15
77.0384 C6H5+ 1 77.0386 -1.83
78.0338 C5H4N+ 1 78.0338 -0.16
79.0418 C5H5N+ 1 79.0417 2.29
79.0542 C6H7+ 1 79.0542 0.13
80.0494 C5H6N+ 1 80.0495 -0.65
81.0699 C6H9+ 1 81.0699 0.6
91.0542 C7H7+ 1 91.0542 -0.83
92.0495 C6H6N+ 1 92.0495 0.24
93.0699 C7H9+ 1 93.0699 0.15
95.049 C6H7O+ 1 95.0491 -1.55
95.0857 C7H11+ 1 95.0855 1.57
96.0439 C5H6NO+ 1 96.0444 -4.74
103.0542 C8H7+ 1 103.0542 0.14
104.0494 C7H6N+ 1 104.0495 -0.62
105.0698 C8H9+ 1 105.0699 -0.91
106.0287 C6H4NO+ 1 106.0287 -0.63
107.0856 C8H11+ 1 107.0855 0.28
110.0603 C6H8NO+ 1 110.06 2.44
115.0547 C9H7+ 1 115.0542 3.71
117.0702 C9H9+ 1 117.0699 2.57
118.0653 C8H8N+ 1 118.0651 1.68
119.0856 C9H11+ 1 119.0855 0.63
120.0444 C7H6NO+ 1 120.0444 -0.28
121.0283 C7H5O2+ 1 121.0284 -1.23
121.0649 C8H9O+ 1 121.0648 1.1
122.06 C7H8NO+ 1 122.06 0.06
128.0625 C10H8+ 1 128.0621 3.65
129.0699 C10H9+ 1 129.0699 0.2
130.0287 C8H4NO+ 1 130.0287 -0.17
131.0851 C10H11+ 1 131.0855 -3.5
133.1006 C10H13+ 1 133.1012 -4.22
134.0603 C8H8NO+ 1 134.06 1.72
135.0802 C9H11O+ 1 135.0804 -1.57
141.0698 C11H9+ 1 141.0699 -0.71
142.0778 C11H10+ 1 142.0777 0.6
143.0855 C11H11+ 1 143.0855 -0.24
145.0644 C10H9O+ 1 145.0648 -2.66
145.1009 C11H13+ 1 145.1012 -1.57
147.0803 C10H11O+ 1 147.0804 -0.93
148.0393 C8H6NO2+ 1 148.0393 -0.32
154.0773 C12H10+ 1 154.0777 -2.34
155.086 C12H11+ 1 155.0855 3.19
156.0932 C12H12+ 1 156.0934 -0.92
157.1017 C12H13+ 1 157.1012 3.28
159.0805 C11H11O+ 1 159.0804 0.34
159.1166 C12H15+ 1 159.1168 -1.54
160.0396 C9H6NO2+ 1 160.0393 2.14
161.0959 C11H13O+ 1 161.0961 -1.25
167.0861 C13H11+ 1 167.0855 3.18
169.064 C12H9O+ 1 169.0648 -4.63
169.1016 C13H13+ 1 169.1012 2.63
171.0804 C12H11O+ 1 171.0804 -0.18
174.0546 C10H8NO2+ 1 174.055 -1.83
179.085 C14H11+ 1 179.0855 -3.03
181.1005 C14H13+ 1 181.1012 -3.64
187.1117 C13H15O+ 1 187.1117 0.04
190.0502 C10H8NO3+ 1 190.0499 1.56
194.1094 C15H14+ 1 194.109 1.9
195.0805 C14H11O+ 1 195.0804 0.15
197.059 C13H9O2+ 1 197.0597 -3.41
202.0498 C11H8NO3+ 1 202.0499 -0.56
208.0879 C15H12O+ 1 208.0883 -1.88
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
65.0385 1091717.2 22
67.0541 964113.4 19
68.997 963069.9 19
69.0335 9672337 196
77.0384 508259.7 10
78.0338 7517823 152
79.0418 543855.1 11
79.0542 1753227.9 35
80.0494 4838482.5 98
81.0699 1345624 27
91.0542 2822162.8 57
92.0495 3412790.8 69
93.0699 1228149.9 24
95.049 611885.7 12
95.0857 545651.2 11
96.0439 526713.1 10
103.0542 447793.2 9
104.0494 4488494.5 91
105.0698 2770175.8 56
106.0287 19538812 397
107.0856 1367542.8 27
110.0603 379065.1 7
115.0547 771844.8 15
117.0702 604271.1 12
118.0653 344997.2 7
119.0856 2261441.5 45
120.0444 4244896.5 86
121.0283 795402.2 16
121.0649 726333.6 14
122.06 4853561 98
128.0625 1421927.5 28
129.0699 1019665.7 20
130.0287 1826439.1 37
131.0851 960299.5 19
133.1006 702899.1 14
134.0603 589340.8 11
135.0802 533461.8 10
141.0698 984640.9 20
142.0778 751966.2 15
143.0855 1699576 34
145.0644 374760.2 7
145.1009 1033245.3 21
147.0803 459174.2 9
148.0393 49135660 999
154.0773 599439.4 12
155.086 1248392.5 25
156.0932 538080.1 10
157.1017 934035.1 18
159.0805 744802.4 15
159.1166 482809.1 9
160.0396 2044713.5 41
161.0959 627574.4 12
167.0861 757764.8 15
169.064 621631.1 12
169.1016 986517 20
171.0804 876173.9 17
174.0546 600356.8 12
179.085 922197.4 18
181.1005 564737.3 11
187.1117 807979.8 16
190.0502 545733.6 11
194.1094 389084.3 7
195.0805 736933.2 14
197.059 600701.3 12
202.0498 2022867.4 41
208.0879 521988.7 10
//
