ACCESSION: MSBNK-Eawag-EQ01132402
RECORD_TITLE: Spinetoram J; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0006-0900000000-e9191e9b766c88f53ec9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.65
83.0852 C6H11+ 1 83.0855 -3.83
85.0646 C5H9O+ 1 85.0648 -1.87
95.0492 C6H7O+ 1 95.0491 1
97.0647 C6H9O+ 1 97.0648 -1.19
98.0963 C6H12N+ 1 98.0964 -1.28
99.044 C5H7O2+ 1 99.0441 -0.11
99.0804 C6H11O+ 1 99.0804 -0.66
115.0752 C6H11O2+ 1 115.0754 -1.04
124.1121 C8H14N+ 1 124.1121 -0.19
125.0596 C7H9O2+ 1 125.0597 -1.22
127.075 C7H11O2+ 1 127.0754 -3.17
129.0908 C7H13O2+ 1 129.091 -1.75
142.1224 C8H16NO+ 1 142.1226 -1.41
157.0855 C8H13O3+ 1 157.0859 -2.73
159.1014 C8H15O3+ 1 159.1016 -1.23
160.1333 C8H18NO2+ 1 160.1332 0.86
203.1275 C10H19O4+ 1 203.1278 -1.26
748.4989 C42H70NO10+ 1 748.4994 -0.66
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
79.054 224357.4 1
83.0852 352792.2 2
85.0646 200975.5 1
95.0492 235958.7 1
97.0647 4555005 26
98.0963 8253402 48
99.044 1539665.1 9
99.0804 3430198.2 20
115.0752 2201130.2 13
124.1121 334337.1 1
125.0596 899274.1 5
127.075 1307823.1 7
129.0908 472010.5 2
142.1224 168599648 999
157.0855 2678732.5 15
159.1014 2154342.5 12
160.1333 2179210.5 12
203.1275 5016985.5 29
748.4989 3169389.2 18
//
