ACCESSION: MSBNK-Eawag-EQ334408
RECORD_TITLE: Propoxyphene; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3344
CH$NAME: Propoxyphene
CH$NAME: Levopropoxyphene
CH$NAME: [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29NO2
CH$EXACT_MASS: 339.21983
CH$SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
CH$IUPAC: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
CH$LINK: CAS
469-62-5
CH$LINK: CHEBI
77401
CH$LINK: PUBCHEM
CID:15330
CH$LINK: INCHIKEY
XLMALTXPSGQGBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14592
AC$INSTRUMENT: Q Exactive Plus 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 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.2269
MS$FOCUSED_ION: PRECURSOR_M/Z 340.2271
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-9100000000-e3f4746aff4c28f7cf2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
56.0495 C3H6N+ 1 56.0495 0.61
57.0573 C3H7N+ 1 57.0573 0.87
58.0652 C3H8N+ 1 58.0651 0.42
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.36
72.0809 C4H10N+ 1 72.0808 1.17
75.023 C6H3+ 1 75.0229 0.58
77.0386 C6H5+ 1 77.0386 -0.22
78.0465 C6H6+ 1 78.0464 1
79.0542 C6H7+ 1 79.0542 0.17
89.0387 C7H5+ 1 89.0386 0.94
91.0543 C7H7+ 1 91.0542 0.81
95.0492 C6H7O+ 1 95.0491 0.62
102.0464 C8H6+ 1 102.0464 0.18
103.0543 C8H7+ 1 103.0542 1.1
105.0448 C6H5N2+ 1 105.0447 0.62
115.0543 C9H7+ 1 115.0542 0.64
126.0466 C10H6+ 1 126.0464 1.97
127.0544 C10H7+ 1 127.0542 1.44
128.0621 C10H8+ 1 128.0621 0.38
141.0704 C11H9+ 1 141.0699 3.92
145.0651 C10H9O+ 1 145.0648 2.13
152.0623 C12H8+ 1 152.0621 1.9
155.0604 C10H7N2+ 1 155.0604 0.1
165.0701 C13H9+ 1 165.0699 1.05
169.065 C12H9O+ 1 169.0648 1.12
176.0622 C14H8+ 1 176.0621 0.9
178.0783 C14H10+ 1 178.0777 3.36
189.0704 C15H9+ 1 189.0699 2.93
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0151 346036.1 3
51.023 1468478.5 15
53.0022 399463.1 4
53.0386 638596.1 6
56.0495 4880395 50
57.0573 747215.6 7
58.0652 97040912 999
62.0151 129046.1 1
63.0229 703222.2 7
65.0386 8742556 90
72.0809 113740.5 1
75.023 102976.2 1
77.0386 936967.2 9
78.0465 1449373.2 14
79.0542 206880.3 2
89.0387 165205.4 1
91.0543 7312712.5 75
95.0492 2293312.5 23
102.0464 2113799.8 21
103.0543 544609.8 5
105.0448 1248768.8 12
115.0543 2001655.4 20
126.0466 506470.5 5
127.0544 741965.4 7
128.0621 6731195 69
141.0704 154514.8 1
145.0651 150379.6 1
152.0623 505367.9 5
155.0604 913109.4 9
165.0701 1046152.9 10
169.065 130929.5 1
176.0622 399986.3 4
178.0783 396788.2 4
189.0704 478134.1 4
//
