ACCESSION: MSBNK-Eawag-EQ334409
RECORD_TITLE: Propoxyphene; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-d8d507bb260cc5276512
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 1.38
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 -0.54
58.0652 C3H8N+ 1 58.0651 0.59
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.36
75.0229 C6H3+ 1 75.0229 -1.02
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 0.24
89.0386 C7H5+ 1 89.0386 0.04
91.0543 C7H7+ 1 91.0542 0.59
95.0492 C6H7O+ 1 95.0491 0.93
102.0465 C8H6+ 1 102.0464 0.67
103.0542 C8H7+ 1 103.0542 0.13
105.0448 C6H5N2+ 1 105.0447 0.43
115.0542 C9H7+ 1 115.0542 0.2
126.0466 C10H6+ 1 126.0464 1.49
127.0542 C10H7+ 1 127.0542 -0.37
128.0621 C10H8+ 1 128.0621 0.53
145.065 C10H9O+ 1 145.0648 1.51
152.062 C12H8+ 1 152.0621 -0.27
155.0605 C10H7N2+ 1 155.0604 1.07
165.0701 C13H9+ 1 165.0699 1.41
169.0651 C12H9O+ 1 169.0648 1.65
176.0622 C14H8+ 1 176.0621 0.56
189.0699 C15H9+ 1 189.0699 0.07
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 1309583.2 30
51.023 3561856.8 81
53.0022 573665.2 13
53.0386 756997.4 17
56.0495 3811528.2 87
57.0573 771237.2 17
58.0652 43521308 999
62.0151 442597.8 10
63.0229 1685351.2 38
65.0386 8108123.5 186
75.0229 499114 11
76.0307 642101 14
77.0385 1300250.8 29
78.0464 1714668.8 39
89.0386 941070.1 21
91.0543 3543531.8 81
95.0492 2211093.5 50
102.0465 3289834.2 75
103.0542 123285.1 2
105.0448 1413781.5 32
115.0542 2215132.2 50
126.0466 753284.2 17
127.0542 967789.1 22
128.0621 2847429 65
145.065 167886.1 3
152.062 543172.1 12
155.0605 564431.9 12
165.0701 806572.8 18
169.0651 217883.7 5
176.0622 543767.4 12
189.0699 536402.1 12
//
