ACCESSION: MSBNK-Eawag-EQ334406
RECORD_TITLE: Propoxyphene; LC-ESI-QFT; MS2; CE: 90; 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 90 (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-9000000000-7bb329c26bcc4449944e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
57.0572 C3H7N+ 1 57.0573 -1.41
58.0651 C3H8N+ 1 58.0651 0.25
65.0386 C5H5+ 1 65.0386 0.05
79.0541 C6H7+ 1 79.0542 -1.22
91.0543 C7H7+ 1 91.0542 0.59
103.0542 C8H7+ 1 103.0542 0.23
105.0699 C8H9+ 1 105.0699 0.32
115.0543 C9H7+ 1 115.0542 0.55
117.0698 C9H9+ 1 117.0699 -0.66
127.0542 C10H7+ 1 127.0542 0.18
128.0621 C10H8+ 1 128.0621 0.38
141.0701 C11H9+ 1 141.0699 1.3
143.0857 C11H11+ 1 143.0855 1.56
145.0649 C10H9O+ 1 145.0648 0.68
155.0604 C10H7N2+ 1 155.0604 0.29
165.0701 C13H9+ 1 165.0699 1.41
166.0777 C13H10+ 1 166.0777 -0.13
178.0777 C14H10+ 1 178.0777 -0.07
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0495 4399768 12
57.0572 615878.8 1
58.0651 359247328 999
65.0386 2047023.1 5
79.0541 748238.2 2
91.0543 21488710 59
103.0542 2157663.8 6
105.0699 2310960.2 6
115.0543 1521066.9 4
117.0698 516062.9 1
127.0542 520287.9 1
128.0621 14341523 39
141.0701 873487.9 2
143.0857 784371.7 2
145.0649 691708.8 1
155.0604 1308169.1 3
165.0701 991032.3 2
166.0777 728399.6 2
178.0777 548154.2 1
//
