ACCESSION: MSBNK-Eawag-EQ01094906
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10949

CH$NAME: S-Methoprene
CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458
CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₃₄O₃
CH$EXACT_MASS: 310.2508
CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3
CH$LINK: CAS 40596-69-8
CH$LINK: PUBCHEM CID:38532
CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35316

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338
AC$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 16.124 min

MS$FOCUSED_ION: BASE_PEAK 279.2317
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581
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$SPLASH: splash10-0aru-9100000000-10dea44110acbacc79d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.86
  55.0543 C4H7+ 1 55.0542 0.55
  57.0699 C4H9+ 1 57.0699 0.07
  65.0386 C5H5+ 1 65.0386 0.38
  67.0543 C5H7+ 1 67.0542 0.52
  69.0335 C4H5O+ 1 69.0335 0.43
  69.07 C5H9+ 1 69.0699 1.19
  77.0386 C6H5+ 1 77.0386 0.2
  79.0542 C6H7+ 1 79.0542 -0.27
  81.0699 C6H9+ 1 81.0699 0.15
  91.0542 C7H7+ 1 91.0542 0.23
  93.0698 C7H9+ 1 93.0699 -0.3
  95.0856 C7H11+ 1 95.0855 0.84
  97.0651 C6H9O+ 1 97.0648 2.74
  105.0697 C8H9+ 1 105.0699 -1.49
  107.0856 C8H11+ 1 107.0855 0.25
  109.1012 C8H13+ 1 109.1012 -0.06
  119.0858 C9H11+ 1 119.0855 2.13
  121.0645 C8H9O+ 1 121.0648 -2.62
  121.1013 C9H13+ 1 121.1012 1.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0387 315780.6 118
  55.0543 2296299.5 859
  57.0699 201348.2 75
  65.0386 239083.9 89
  67.0543 1854567.4 694
  69.0335 151656.7 56
  69.07 1295852.8 485
  77.0386 409197 153
  79.0542 2285323.8 855
  81.0699 2668875.5 999
  91.0542 1138629 426
  93.0698 1708026.2 639
  95.0856 1202351.8 450
  97.0651 196901.2 73
  105.0697 664120.4 248
  107.0856 943930.8 353
  109.1012 240286.5 89
  119.0858 154196.6 57
  121.0645 150329.4 56
  121.1013 421739.3 157
//