ACCESSION: MSBNK-Eawag-EQ01132405
RECORD_TITLE: Spinetoram J; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0002-9300000000-66a58acf86e702476ffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.01
81.07 C6H9+ 1 81.0699 1.36
82.0414 C5H6O+ 1 82.0413 0.75
83.0492 C5H7O+ 1 83.0491 0.13
83.0853 C6H11+ 1 83.0855 -2.18
84.0808 C5H10N+ 1 84.0808 -0.27
85.0282 C4H5O2+ 1 85.0284 -1.86
85.0646 C5H9O+ 1 85.0648 -2.41
85.0885 C5H11N+ 1 85.0886 -1.49
86.0967 C5H12N+ 1 86.0964 2.62
87.044 C4H7O2+ 1 87.0441 -0.89
91.054 C7H7+ 1 91.0542 -2.22
93.0698 C7H9+ 1 93.0699 -0.74
95.049 C6H7O+ 1 95.0491 -1.65
95.0854 C7H11+ 1 95.0855 -1.1
97.0647 C6H9O+ 1 97.0648 -0.87
98.0963 C6H12N+ 1 98.0964 -1.05
99.0442 C5H7O2+ 1 99.0441 0.96
99.0805 C6H11O+ 1 99.0804 0.34
101.0596 C5H9O2+ 1 101.0597 -1.51
105.0698 C8H9+ 1 105.0699 -0.37
109.0644 C7H9O+ 1 109.0648 -3.21
111.0439 C6H7O2+ 1 111.0441 -1.63
112.1119 C7H14N+ 1 112.1121 -1.3
115.0542 C9H7+ 1 115.0542 -0.41
115.0753 C6H11O2+ 1 115.0754 -0.18
117.0699 C9H9+ 1 117.0699 -0.09
123.0441 C7H7O2+ 1 123.0441 0.47
124.1119 C8H14N+ 1 124.1121 -1.11
125.0594 C7H9O2+ 1 125.0597 -2.13
129.0698 C10H9+ 1 129.0699 -0.6
131.0857 C10H11+ 1 131.0855 1.52
142.1225 C8H16NO+ 1 142.1226 -0.87
143.0853 C11H11+ 1 143.0855 -1.39
155.0858 C12H11+ 1 155.0855 1.65
157.101 C12H13+ 1 157.1012 -0.87
171.1168 C13H15+ 1 171.1168 -0.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
79.0541 3344880 105
81.07 1053458.6 33
82.0414 345546.3 10
83.0492 1138775.6 35
83.0853 630278.5 19
84.0808 661819.9 20
85.0282 430446.8 13
85.0646 637265.9 20
85.0885 1239326 39
86.0967 232711.7 7
87.044 2742982 86
91.054 762535.8 23
93.0698 712762.5 22
95.049 710049.1 22
95.0854 609122.6 19
97.0647 7278245 229
98.0963 31745808 999
99.0442 2251413.5 70
99.0805 2622602.8 82
101.0596 781565.6 24
105.0698 382042.6 12
109.0644 380722.8 11
111.0439 382285.5 12
112.1119 198106.2 6
115.0542 223951.2 7
115.0753 677093.5 21
117.0699 718134.1 22
123.0441 417927.7 13
124.1119 1041671.8 32
125.0594 772511.2 24
129.0698 1966933.9 61
131.0857 436780.8 13
142.1225 9565193 301
143.0853 564443.5 17
155.0858 565381.5 17
157.101 3227250 101
171.1168 456491.6 14
//
