ACCESSION: MSBNK-CASMI_2016-SM855601
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8556
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$EXACT_MASS: 259.15723
CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.301 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1642
MS$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 2.3.1
PK$SPLASH: splash10-03di-4590000000-aaddd1419df983db1236
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 3.05
58.0653 C3H8N+ 1 58.0651 2.56
60.0809 C3H10N+ 1 60.0808 1.82
72.0808 C4H10N+ 1 72.0808 0.45
74.0601 C3H8NO+ 1 74.06 0.31
84.0808 C5H10N+ 1 84.0808 0.03
86.0964 C5H12N+ 1 86.0964 -0.15
90.0548 C3H8NO2+ 1 90.055 -1.34
98.0964 C6H12N+ 1 98.0964 -0.26
100.112 C6H14N+ 1 100.1121 -0.57
115.0542 C9H7+ 1 115.0542 -0.19
116.107 C6H14NO+ 1 116.107 -0.19
128.0621 C10H8+ 1 128.0621 0.17
129.0698 C10H9+ 1 129.0699 -0.66
132.1018 C6H14NO2+ 1 132.1019 -0.98
141.0698 C11H9+ 1 141.0699 -0.7
143.0491 C10H7O+ 1 143.0491 -0.53
145.0648 C10H9O+ 1 145.0648 0.22
153.0699 C12H9+ 1 153.0699 0.03
154.0776 C12H10+ 1 154.0777 -0.64
155.0855 C12H11+ 1 155.0855 -0.41
157.0648 C11H9O+ 1 157.0648 -0.02
165.07 C13H9+ 1 165.0699 0.47
168.0571 C12H8O+ 1 168.057 0.57
171.0803 C12H11O+ 1 171.0804 -0.8
183.0805 C13H11O+ 1 183.0804 0.06
218.1175 C13H16NO2+ 1 218.1176 -0.18
242.1536 C16H20NO+ 1 242.1539 -1.23
260.1645 C16H22NO2+ 1 260.1645 0.03
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0496 20465772 75
58.0653 22003054 81
60.0809 1673418.2 6
72.0808 29168150 107
74.0601 33197158 122
84.0808 982662.6 3
86.0964 6347901.5 23
90.0548 870886.6 3
98.0964 23301566 86
100.112 4116376.8 15
115.0542 781236.2 2
116.107 57079620 210
128.0621 401537.6 1
129.0698 6134166.5 22
132.1018 1331209 4
141.0698 4193838.8 15
143.0491 778749.1 2
145.0648 3327825.8 12
153.0699 2909790 10
154.0776 440672.9 1
155.0855 18253784 67
157.0648 19837536 73
165.07 4990664.5 18
168.0571 1242368.6 4
171.0803 705314.2 2
183.0805 34023636 125
218.1175 5198833 19
242.1536 954762.4 3
260.1645 270543264 999
//
