ACCESSION: MSBNK-Eawag-EQ01094903
RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-05um-7900000000-77888f26b6b4e75c442c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 2.08
57.0699 C4H9+ 1 57.0699 -0.27
67.0543 C5H7+ 1 67.0542 1.31
69.0699 C5H9+ 1 69.0699 -0.14
71.0857 C5H11+ 1 71.0855 2.02
79.0541 C6H7+ 1 79.0542 -2
81.0699 C6H9+ 1 81.0699 -0.04
83.0855 C6H11+ 1 83.0855 -0.67
85.0649 C5H9O+ 1 85.0648 0.7
93.0699 C7H9+ 1 93.0699 0.44
95.0855 C7H11+ 1 95.0855 0.2
97.065 C6H9O+ 1 97.0648 2.42
97.101 C7H13+ 1 97.1012 -1.52
107.0854 C8H11+ 1 107.0855 -1.11
109.0648 C7H9O+ 1 109.0648 -0.33
109.1011 C8H13+ 1 109.1012 -0.97
111.0806 C7H11O+ 1 111.0804 1.32
121.065 C8H9O+ 1 121.0648 1.54
121.1013 C9H13+ 1 121.1012 0.97
123.081 C8H11O+ 1 123.0804 4.2
123.1168 C9H15+ 1 123.1168 0.17
125.0596 C7H9O2+ 1 125.0597 -0.46
127.0756 C7H11O2+ 1 127.0754 2.15
135.0805 C9H11O+ 1 135.0804 0.33
135.1168 C10H15+ 1 135.1168 -0.3
137.0966 C9H13O+ 1 137.0961 3.69
137.1323 C10H17+ 1 137.1325 -1.16
139.0757 C8H11O2+ 1 139.0754 2.19
145.1016 C11H13+ 1 145.1012 3.2
149.1322 C11H17+ 1 149.1325 -2.14
159.117 C12H15+ 1 159.1168 0.97
163.1119 C11H15O+ 1 163.1117 1.16
177.1633 C13H21+ 1 177.1638 -2.74
191.1791 C14H23+ 1 191.1794 -1.52
219.1742 C15H23O+ 1 219.1743 -0.87
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0543 483643.8 160
57.0699 495478.4 164
67.0543 437741 145
69.0699 2112857.5 702
71.0857 116225.3 38
79.0541 629390.3 209
81.0699 3004770.5 999
83.0855 856636 284
85.0649 305874.6 101
93.0699 1151589.5 382
95.0855 2779774.8 924
97.065 325279.2 108
97.101 795041.2 264
107.0854 1671456.5 555
109.0648 245883 81
109.1011 1604760.2 533
111.0806 225824.5 75
121.065 220594.4 73
121.1013 2158167 717
123.081 183045 60
123.1168 827145.6 275
125.0596 454151.6 150
127.0756 129682.2 43
135.0805 223610.6 74
135.1168 2348992.2 780
137.0966 167425.9 55
137.1323 1281074.5 425
139.0757 404855 134
145.1016 350974 116
149.1322 513210.6 170
159.117 166658 55
163.1119 368513.2 122
177.1633 651319.4 216
191.1791 984809.9 327
219.1742 204409.9 67
//
