ACCESSION: MSBNK-Eawag-EQ01094905
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0apm-9200000000-c8b9108e2264b06b6ab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.94
55.0542 C4H7+ 1 55.0542 -0.28
57.0699 C4H9+ 1 57.0699 0.87
67.0542 C5H7+ 1 67.0542 0.06
69.0335 C4H5O+ 1 69.0335 -0.35
69.0699 C5H9+ 1 69.0699 0.75
77.0389 C6H5+ 1 77.0386 4.16
79.0543 C6H7+ 1 79.0542 1.08
81.0699 C6H9+ 1 81.0699 0.24
83.0856 C6H11+ 1 83.0855 1.35
85.0648 C5H9O+ 1 85.0648 -0.02
91.0543 C7H7+ 1 91.0542 0.65
93.0699 C7H9+ 1 93.0699 -0.22
95.0493 C6H7O+ 1 95.0491 2.13
95.0856 C7H11+ 1 95.0855 0.28
97.065 C6H9O+ 1 97.0648 2.66
105.0701 C8H9+ 1 105.0699 1.92
107.0856 C8H11+ 1 107.0855 0.68
109.0648 C7H9O+ 1 109.0648 0.23
109.1011 C8H13+ 1 109.1012 -0.34
111.0805 C7H11O+ 1 111.0804 0.7
119.0855 C9H11+ 1 119.0855 -0.62
121.0649 C8H9O+ 1 121.0648 0.66
121.1012 C9H13+ 1 121.1012 0.59
123.1168 C9H15+ 1 123.1168 -0.08
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0388 174747.2 51
55.0542 1910724 562
57.0699 377895.9 111
67.0542 1552730.6 457
69.0335 166830.2 49
69.0699 2100688 618
77.0389 192699.1 56
79.0543 2007029.1 590
81.0699 3393385.2 999
83.0856 405799.2 119
85.0648 189694.9 55
91.0543 661518.2 194
93.0699 2186913.8 643
95.0493 344494.7 101
95.0856 2210567.8 650
97.065 312595.6 92
105.0701 361134.6 106
107.0856 1558924.5 458
109.0648 233485.9 68
109.1011 862220.1 253
111.0805 149382.4 43
119.0855 187659.3 55
121.0649 254509.7 74
121.1012 864623.6 254
123.1168 135529.2 39
//
