ACCESSION: MSBNK-UFZ-UA006101
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 61
CH$NAME: Propranolol
CH$NAME: 1-Naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H21NO2
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(COc1cccc2c1cccc2)O
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS
525-66-6
CH$LINK: CHEBI
8499
CH$LINK: KEGG
D08443
CH$LINK: PUBCHEM
CID:4946
CH$LINK: INCHIKEY
AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4777
CH$LINK: COMPTOX
DTXSID6023525
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.706 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1645
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
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 2.5.0
PK$SPLASH: splash10-08mi-7950000000-63bddb7d6bcc003be3a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.15
58.0653 C3H8N+ 1 58.0651 2.64
60.0809 C3H10N+ 1 60.0808 2.32
72.0808 C4H10N+ 1 72.0808 0.74
74.0601 C3H8NO+ 1 74.06 0.58
84.0808 C5H10N+ 1 84.0808 0.32
86.0965 C5H12N+ 1 86.0964 0.37
98.0964 C6H12N+ 1 98.0964 0.14
100.1121 C6H14N+ 1 100.1121 0.12
115.0543 C9H7+ 1 115.0542 0.34
116.107 C6H14NO+ 1 116.107 0.46
128.0622 C10H8+ 1 128.0621 0.96
129.0699 C10H9+ 1 129.0699 0.24
141.0699 C11H9+ 1 141.0699 0.09
143.0491 C10H7O+ 1 143.0491 -0.32
145.0649 C10H9O+ 1 145.0648 0.58
153.0699 C12H9+ 1 153.0699 0.02
154.0777 C12H10+ 1 154.0777 0.28
155.0855 C12H11+ 1 155.0855 0.05
157.0648 C11H9O+ 1 157.0648 0.27
165.0699 C13H9+ 1 165.0699 0.29
168.0571 C12H8O+ 1 168.057 0.65
183.0806 C13H11O+ 1 183.0804 0.75
218.1177 C13H16NO2+ 1 218.1176 0.59
260.1646 C16H22NO2+ 1 260.1645 0.44
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0497 21786126 267
58.0653 20634842 253
60.0809 1233112.9 15
72.0808 23516632 288
74.0601 27405196 336
84.0808 1129759.2 13
86.0965 4463988 54
98.0964 16445557 202
100.1121 4407837 54
115.0543 1639845.2 20
116.107 39370036 483
128.0622 1142977.9 14
129.0699 7950703.5 97
141.0699 3333083.5 40
143.0491 859589.1 10
145.0649 4301909 52
153.0699 4614107 56
154.0777 1162163.5 14
155.0855 17290904 212
157.0648 14763791 181
165.0699 6372559 78
168.0571 1509951.1 18
183.0806 25343068 311
218.1177 3733417.5 45
260.1646 81292560 999
//
