ACCESSION: MSBNK-Eawag-EQ01094904
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0apj-9500000000-21bf7e2b9e6b9f5275e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.28
  57.0699 C4H9+ 1 57.0699 0.4
  67.0542 C5H7+ 1 67.0542 -0.62
  69.0699 C5H9+ 1 69.0699 -0.14
  79.0541 C6H7+ 1 79.0542 -1.04
  81.0699 C6H9+ 1 81.0699 0.15
  83.0856 C6H11+ 1 83.0855 0.89
  85.0648 C5H9O+ 1 85.0648 -0.47
  91.0543 C7H7+ 1 91.0542 1.15
  93.0698 C7H9+ 1 93.0699 -0.3
  95.0491 C6H7O+ 1 95.0491 -0.76
  95.0855 C7H11+ 1 95.0855 -0.12
  97.065 C6H9O+ 1 97.0648 2.03
  97.101 C7H13+ 1 97.1012 -1.44
  105.0701 C8H9+ 1 105.0699 2.43
  107.0854 C8H11+ 1 107.0855 -1.03
  109.0652 C7H9O+ 1 109.0648 3.8
  109.1011 C8H13+ 1 109.1012 -0.76
  111.0442 C6H7O2+ 1 111.0441 1.39
  111.0804 C7H11O+ 1 111.0804 0.01
  121.0648 C8H9O+ 1 121.0648 0.34
  121.1012 C9H13+ 1 121.1012 0.4
  123.08 C8H11O+ 1 123.0804 -3.67
  123.1168 C9H15+ 1 123.1168 -0.21
  125.0598 C7H9O2+ 1 125.0597 0.76
  125.096 C8H13O+ 1 125.0961 -0.41
  135.0805 C9H11O+ 1 135.0804 0.44
  135.117 C10H15+ 1 135.1168 1.17
  137.1325 C10H17+ 1 137.1325 0.4
  145.1015 C11H13+ 1 145.1012 2.36
  163.1115 C11H15O+ 1 163.1117 -1.55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0542 1226044.2 355
  57.0699 555956.6 161
  67.0542 1006924.9 292
  69.0699 2742625.8 795
  79.0541 1541431.1 447
  81.0699 3444898.5 999
  83.0856 534346.3 154
  85.0648 165205.5 47
  91.0543 156481 45
  93.0698 2066133.4 599
  95.0491 338801.9 98
  95.0855 2691132.5 780
  97.065 365988.2 106
  97.101 323107 93
  105.0701 216260.4 62
  107.0854 2141679.2 621
  109.0652 205738.2 59
  109.1011 1550839.5 449
  111.0442 214437.2 62
  111.0804 343955.2 99
  121.0648 343773.5 99
  121.1012 1593204.6 462
  123.08 146669.9 42
  123.1168 391236.4 113
  125.0598 212408.2 61
  125.096 139202.2 40
  135.0805 196187.2 56
  135.117 1252854.2 363
  137.1325 289584.3 83
  145.1015 237538.7 68
  163.1115 115354.9 33
//