ACCESSION: MSBNK-Eawag-EQ01132404
RECORD_TITLE: Spinetoram J; LC-ESI-QFT; MS2; CE: 60%; 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 11324
CH$NAME: Spinetoram J
CH$NAME: 13-{[5-(Dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-3-O-ethyl-2,4-di-O-methylhexopyranoside
CH$NAME: 15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-(4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C42H69NO10
CH$EXACT_MASS: 747.4921
CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C
CH$IUPAC: InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3
CH$LINK: PUBCHEM
CID:73462741
CH$LINK: INCHIKEY
GOENIMGKWNZVDA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-784
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.060 min
MS$FOCUSED_ION: BASE_PEAK 748.4992
MS$FOCUSED_ION: PRECURSOR_M/Z 748.4994
MS$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: splash10-0005-9600000000-744b424ee44655b66527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.15
81.0698 C6H9+ 1 81.0699 -0.42
83.0491 C5H7O+ 1 83.0491 -1.06
83.0854 C6H11+ 1 83.0855 -1.35
84.0808 C5H10N+ 1 84.0808 0.46
85.0287 C4H5O2+ 1 85.0284 3.7
85.0646 C5H9O+ 1 85.0648 -2.23
85.0886 C5H11N+ 1 85.0886 0.03
86.0964 C5H12N+ 1 86.0964 0.23
87.044 C4H7O2+ 1 87.0441 -1.07
91.0541 C7H7+ 1 91.0542 -1.88
93.0696 C7H9+ 1 93.0699 -2.87
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 0.11
97.0647 C6H9O+ 1 97.0648 -1.26
98.0963 C6H12N+ 1 98.0964 -1.21
99.044 C5H7O2+ 1 99.0441 -0.5
99.0803 C6H11O+ 1 99.0804 -1.2
101.0598 C5H9O2+ 1 101.0597 0.83
109.065 C7H9O+ 1 109.0648 1.54
111.0439 C6H7O2+ 1 111.0441 -1.15
112.1123 C7H14N+ 1 112.1121 1.83
113.0598 C6H9O2+ 1 113.0597 0.63
114.1281 C7H16N+ 1 114.1277 3.21
115.0751 C6H11O2+ 1 115.0754 -1.9
117.0698 C9H9+ 1 117.0699 -0.48
123.0444 C7H7O2+ 1 123.0441 2.71
124.1121 C8H14N+ 1 124.1121 0.12
125.0596 C7H9O2+ 1 125.0597 -0.67
127.0755 C7H11O2+ 1 127.0754 0.92
129.0703 C10H9+ 1 129.0699 3.66
129.091 C7H13O2+ 1 129.091 0.14
131.086 C10H11+ 1 131.0855 3.5
142.1225 C8H16NO+ 1 142.1226 -1.09
157.0859 C8H13O3+ 1 157.0859 -0.01
157.1008 C12H13+ 1 157.1012 -2.42
160.1331 C8H18NO2+ 1 160.1332 -0.86
169.101 C13H13+ 1 169.1012 -1.03
171.1166 C13H15+ 1 171.1168 -1.42
199.1124 C14H15O+ 1 199.1117 3.18
203.1064 C13H15O2+ 1 203.1067 -1.21
217.1216 C14H17O2+ 1 217.1223 -3.44
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
79.0542 2383953.5 74
81.0698 888547.9 27
83.0491 1193610.5 37
83.0854 953800.7 29
84.0808 358010.3 11
85.0287 369166.6 11
85.0646 1185117 37
85.0886 506786.4 15
86.0964 340356.8 10
87.044 2016898.6 63
91.0541 295071.2 9
93.0696 237550.9 7
95.0491 938176.3 29
95.0855 740415.4 23
97.0647 10973121 342
98.0963 31968284 999
99.044 3313630.8 103
99.0803 5239948.5 163
101.0598 732045.6 22
109.065 340212.8 10
111.0439 743282.8 23
112.1123 295507.6 9
113.0598 411849.3 12
114.1281 168478.2 5
115.0751 1900125.2 59
117.0698 346822.9 10
123.0444 163619.8 5
124.1121 871325.1 27
125.0596 2113791 66
127.0755 750182.2 23
129.0703 552783.1 17
129.091 283261 8
131.086 416857.1 13
142.1225 29577608 924
157.0859 373360.3 11
157.1008 3296119.8 103
160.1331 593183.3 18
169.101 240067 7
171.1166 598794.6 18
199.1124 255270.9 7
203.1064 647761.2 20
217.1216 186168 5
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