ACCESSION: MSBNK-Eawag-EQ01094901
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-000f-0940000000-73166d2dbb0b72d1e9f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0702 C6H9+ 1 81.0699 3.54
  95.0857 C7H11+ 1 95.0855 1.96
  97.1013 C7H13+ 1 97.1012 1.07
  109.1014 C8H13+ 1 109.1012 1.76
  123.1172 C9H15+ 1 123.1168 2.71
  125.0598 C7H9O2+ 1 125.0597 0.64
  127.0755 C7H11O2+ 1 127.0754 0.83
  135.117 C10H15+ 1 135.1168 1.62
  137.1325 C10H17+ 1 137.1325 0.29
  155.1066 C9H15O2+ 1 155.1067 -0.54
  163.112 C11H15O+ 1 163.1117 1.72
  167.1069 C10H15O2+ 1 167.1067 1.7
  177.1637 C13H21+ 1 177.1638 -0.58
  181.1227 C11H17O2+ 1 181.1223 2.12
  191.1794 C14H23+ 1 191.1794 0.08
  201.1643 C15H21+ 1 201.1638 2.57
  219.1744 C15H23O+ 1 219.1743 0.38
  237.1849 C15H25O2+ 1 237.1849 -0.12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0702 186372.5 17
  95.0857 357977.9 33
  97.1013 313981.2 29
  109.1014 346373.6 32
  123.1172 204620.3 19
  125.0598 183872.8 17
  127.0755 300149.8 28
  135.117 368032.8 34
  137.1325 1291927.5 121
  155.1066 309843.1 29
  163.112 167773.1 15
  167.1069 218834.1 20
  177.1637 833669.8 78
  181.1227 558417.8 52
  191.1794 10629801 999
  201.1643 248945.3 23
  219.1744 3720524.8 349
  237.1849 4589844.5 431
//