ACCESSION: MSBNK-Eawag-EQ017104
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 60; 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 171
CH$NAME: Propranolol
CH$NAME: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H21NO2
CH$EXACT_MASS: 259.15723
CH$SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)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
C07407
CH$LINK: PUBCHEM
CID:4946
CH$LINK: INCHIKEY
AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4777
CH$LINK: COMPTOX
DTXSID6023525
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0ab9-7900000000-566e620bc2a178d2a8e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.86
58.0652 C3H8N+ 1 58.0651 1.45
60.0808 C3H10N+ 1 60.0808 0.74
70.0651 C4H8N+ 1 70.0651 -0.37
72.0808 C4H10N+ 1 72.0808 -0.08
74.06 C3H8NO+ 1 74.06 0
84.0808 C5H10N+ 1 84.0808 0.41
86.0965 C5H12N+ 1 86.0964 0.4
90.0549 C3H8NO2+ 1 90.055 -0.17
91.0543 C7H7+ 1 91.0542 0.37
98.0964 C6H12N+ 1 98.0964 0.04
100.1121 C6H14N+ 1 100.1121 0.24
102.0912 C5H12NO+ 1 102.0913 -1.18
115.0542 C9H7+ 1 115.0542 -0.23
116.107 C6H14NO+ 1 116.107 -0.26
117.0699 C9H9+ 1 117.0699 -0.14
128.0619 C10H8+ 1 128.0621 -0.79
129.0699 C10H9+ 1 129.0699 -0.05
141.0698 C11H9+ 1 141.0699 -0.33
143.0492 C10H7O+ 1 143.0491 0.13
144.0568 C10H8O+ 1 144.057 -1.43
145.0648 C10H9O+ 1 145.0648 -0.01
153.0699 C12H9+ 1 153.0699 0.09
154.0775 C12H10+ 1 154.0777 -1.05
155.0855 C12H11+ 1 155.0855 -0.3
157.0648 C11H9O+ 1 157.0648 -0.01
165.0699 C13H9+ 1 165.0699 0.02
167.0854 C13H11+ 1 167.0855 -1.06
168.0569 C12H8O+ 1 168.057 -0.28
171.0804 C12H11O+ 1 171.0804 -0.48
181.0646 C13H9O+ 1 181.0648 -0.89
182.0724 C13H10O+ 1 182.0726 -1.02
183.0805 C13H11O+ 1 183.0804 0.05
218.1172 C13H16NO2+ 1 218.1176 -1.63
260.1646 C16H22NO2+ 1 260.1645 0.29
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0496 35595282.9 357
58.0652 60056568.4 602
60.0808 2020295.5 20
70.0651 414703.5 4
72.0808 76645028 768
74.06 99594197.8 999
84.0808 6097082.3 61
86.0965 3263766.1 32
90.0549 417352.3 4
91.0543 339851.4 3
98.0964 39014122.3 391
100.1121 16447271.4 164
102.0912 1011584.4 10
115.0542 4237747.1 42
116.107 79959325.1 802
117.0699 1197752.5 12
128.0619 2564216.8 25
129.0699 25749664.9 258
141.0698 11163201.5 111
143.0492 3536923.9 35
144.0568 485923 4
145.0648 13568250 136
153.0699 15017230.4 150
154.0775 3039382.4 30
155.0855 77511939.3 777
157.0648 51698069.6 518
165.0699 23155542.6 232
167.0854 266674.2 2
168.0569 4769986.5 47
171.0804 2433313.1 24
181.0646 504809.3 5
182.0724 1290830.5 12
183.0805 50330175 504
218.1172 1824048.3 18
260.1646 4481905.1 44
//
