ACCESSION: MSBNK-Eawag-EQ01159251
RECORD_TITLE: Selamectin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11592

CH$NAME: Selamectin
CH$NAME: 6`-cyclohexyl-24-hydroxy-21-hydroxyimino-12-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5`,11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2`-oxane]-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄₃H₆₃NO₁₁
CH$EXACT_MASS: 769.440111836
CH$SMILES: CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7
CH$IUPAC: InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3
CH$LINK: PUBCHEM CID:73228437
CH$LINK: INCHIKEY AFJYYKSVHJGXSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21235622

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-805
AC$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 17.459 min

MS$FOCUSED_ION: BASE_PEAK 100.9337
MS$FOCUSED_ION: PRECURSOR_M/Z 768.4328
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 3.11.2

PK$SPLASH: splash10-0udi-0000000900-30e7a54308cbe06b5b49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0295 C4H5O2- 1 85.0295 -0.21
  211.1699 C13H23O2- 1 211.1704 -2.24
  237.0786 C15H11NO2- 1 237.0795 -3.82
  238.087 C15H12NO2- 1 238.0874 -1.3
  588.3349 C36H46NO6- 1 588.3331 3.16
  732.4103 C43H58NO9- 1 732.4117 -1.95
  750.4222 C43H60NO10- 1 750.4223 -0.14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  85.0295 18833.1 49
  211.1699 3971 10
  237.0786 2392.2 6
  238.087 2480.7 6
  588.3349 18837.8 49
  732.4103 43739.9 115
  750.4222 376726.1 999
//