ACCESSION: MSBNK-Eawag-EQ01094902
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000f-2910000000-4eb4748556627786e450
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.6
  69.0699 C5H9+ 1 69.0699 0.19
  79.0543 C6H7+ 1 79.0542 0.99
  81.0699 C6H9+ 1 81.0699 0.62
  83.0854 C6H11+ 1 83.0855 -1.86
  85.0648 C5H9O+ 1 85.0648 0.34
  93.0699 C7H9+ 1 93.0699 0.11
  95.0489 C6H7O+ 1 95.0491 -2.92
  95.0855 C7H11+ 1 95.0855 -0.36
  97.0652 C6H9O+ 1 97.0648 4.46
  97.101 C7H13+ 1 97.1012 -1.75
  107.0853 C8H11+ 1 107.0855 -2.46
  109.1011 C8H13+ 1 109.1012 -0.48
  111.0808 C7H11O+ 1 111.0804 3.03
  121.1011 C9H13+ 1 121.1012 -0.55
  123.1168 C9H15+ 1 123.1168 -0.39
  125.0596 C7H9O2+ 1 125.0597 -0.95
  127.0757 C7H11O2+ 1 127.0754 2.39
  135.0804 C9H11O+ 1 135.0804 -0.24
  135.1168 C10H15+ 1 135.1168 0.15
  137.0962 C9H13O+ 1 137.0961 1.02
  137.1324 C10H17+ 1 137.1325 -0.38
  139.0753 C8H11O2+ 1 139.0754 -0.12
  145.1011 C11H13+ 1 145.1012 -0.37
  149.1327 C11H17+ 1 149.1325 1.34
  155.1069 C9H15O2+ 1 155.1067 1.43
  163.1115 C11H15O+ 1 163.1117 -1.36
  167.1065 C10H15O2+ 1 167.1067 -0.95
  177.1635 C13H21+ 1 177.1638 -1.44
  181.1225 C11H17O2+ 1 181.1223 0.86
  191.1794 C14H23+ 1 191.1794 0.08
  201.1642 C15H21+ 1 201.1638 2.19
  219.1742 C15H23O+ 1 219.1743 -0.53
  237.1845 C15H25O2+ 1 237.1849 -1.92
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.07 198089.1 30
  69.0699 878047.7 133
  79.0543 140217.5 21
  81.0699 1585565 241
  83.0854 632245 96
  85.0648 134878.6 20
  93.0699 316899.2 48
  95.0489 175418.4 26
  95.0855 1571300.8 239
  97.0652 106445.9 16
  97.101 647370.1 98
  107.0853 705603.5 107
  109.1011 1396774.5 212
  111.0808 123074.4 18
  121.1011 1095899.9 166
  123.1168 686824.9 104
  125.0596 548191.6 83
  127.0757 449895.2 68
  135.0804 163870.6 24
  135.1168 1819163.8 276
  137.0962 159679.8 24
  137.1324 2610699.5 397
  139.0753 637315 96
  145.1011 109779.1 16
  149.1327 359584.3 54
  155.1069 195269.2 29
  163.1115 768034.8 116
  167.1065 374923.6 57
  177.1635 1066624.1 162
  181.1225 750812.6 114
  191.1794 6566038.5 999
  201.1642 586698.9 89
  219.1742 1500323.8 228
  237.1845 660690.2 100
//