ACCESSION: MSBNK-Eawag-EQ01132406
RECORD_TITLE: Spinetoram J; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0002-9200000000-da066b3189edb5be15de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.72
81.0336 C5H5O+ 1 81.0335 0.81
81.0698 C6H9+ 1 81.0699 -1.18
82.0412 C5H6O+ 1 82.0413 -1.39
83.0491 C5H7O+ 1 83.0491 -0.79
83.0853 C6H11+ 1 83.0855 -2.91
84.0806 C5H10N+ 1 84.0808 -2.54
85.0284 C4H5O2+ 1 85.0284 0.2
85.0646 C5H9O+ 1 85.0648 -2.32
85.0886 C5H11N+ 1 85.0886 -0.42
86.0962 C5H12N+ 1 86.0964 -2.07
87.0439 C4H7O2+ 1 87.0441 -2.03
91.0541 C7H7+ 1 91.0542 -1.88
93.0697 C7H9+ 1 93.0699 -2.3
95.0489 C6H7O+ 1 95.0491 -3.01
95.0854 C7H11+ 1 95.0855 -1.82
97.0647 C6H9O+ 1 97.0648 -1.11
98.0963 C6H12N+ 1 98.0964 -0.9
99.044 C5H7O2+ 1 99.0441 -0.11
99.0804 C6H11O+ 1 99.0804 -0.59
101.0595 C5H9O2+ 1 101.0597 -2.19
105.0699 C8H9+ 1 105.0699 0.14
115.0543 C9H7+ 1 115.0542 0.98
115.0755 C6H11O2+ 1 115.0754 1.41
117.07 C9H9+ 1 117.0699 1.22
124.1119 C8H14N+ 1 124.1121 -1.66
128.062 C10H8+ 1 128.0621 -0.37
129.0699 C10H9+ 1 129.0699 -0.12
131.0854 C10H11+ 1 131.0855 -0.81
142.0777 C11H10+ 1 142.0777 0
142.1224 C8H16NO+ 1 142.1226 -1.95
143.0858 C11H11+ 1 143.0855 1.59
155.0853 C12H11+ 1 155.0855 -1.31
157.1014 C12H13+ 1 157.1012 1.27
167.0849 C13H11+ 1 167.0855 -3.93
169.1012 C13H13+ 1 169.1012 0.23
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
79.0542 4205259 178
81.0336 266937.4 11
81.0698 1110709.2 47
82.0412 552674.9 23
83.0491 1073510.2 45
83.0853 377300.7 16
84.0806 835913.8 35
85.0284 260830.2 11
85.0646 243566.9 10
85.0886 1859982.4 79
86.0962 358064 15
87.0439 2062300.2 87
91.0541 1449047 61
93.0697 465758.2 19
95.0489 605628.8 25
95.0854 347251 14
97.0647 4348347 184
98.0963 23505800 999
99.044 1146770.6 48
99.0804 638690.2 27
101.0595 368811 15
105.0699 542799.8 23
115.0543 569431.7 24
115.0755 323486.9 13
117.07 902817.8 38
124.1119 563711.9 23
128.062 787543.2 33
129.0699 3258912.2 138
131.0854 561099.1 23
142.0777 1010468.1 42
142.1224 2461996.5 104
143.0858 314557.3 13
155.0853 566498.2 24
157.1014 2198053 93
167.0849 157657.8 6
169.1012 190201.9 8
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