ACCESSION: MSBNK-Eawag-EA017110
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$EXACT_MASS: 259.1572
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$FOCUSED_ION: BASE_PEAK 260.165
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0830-4920000000-835447ce35e37ab07193
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
58.0651 C3H8N+ 1 58.0651 -0.79
72.0807 C4H10N+ 1 72.0808 -0.5
74.06 C3H8NO+ 1 74.06 -0.41
84.0807 C5H10N+ 1 84.0808 -0.66
86.0964 C5H12N+ 1 86.0964 -0.42
98.0964 C6H12N+ 1 98.0964 -0.77
100.112 C6H14N+ 1 100.1121 -0.56
116.1069 C6H14NO+ 1 116.107 -0.43
129.0698 C10H9+ 1 129.0699 -0.52
141.0697 C11H9+ 1 141.0699 -1.04
143.049 C10H7O+ 1 143.0491 -0.78
145.0647 C10H9O+ 1 145.0648 -0.84
153.07 C12H9+ 1 153.0699 0.81
155.0854 C12H11+ 1 155.0855 -0.62
157.0647 C11H9O+ 1 157.0648 -0.65
165.0696 C13H9+ 1 165.0699 -1.37
168.0566 C12H8O+ 1 168.057 -2.36
171.0805 C12H11O+ 1 171.0804 0.63
183.0803 C13H11O+ 1 183.0804 -0.77
218.1174 C13H16NO2+ 1 218.1176 -0.85
260.1639 C16H22NO2+ 1 260.1645 -2.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.0494 189807.2 158
58.0651 219302.5 183
72.0807 278985.1 233
74.06 454544.1 380
84.0807 8688.5 7
86.0964 61209 51
98.0964 428201.4 358
100.112 74441.6 62
116.1069 1194402 999
129.0698 50876.5 42
141.0697 56246.8 47
143.049 30684.5 25
145.0647 74726.8 62
153.07 30861.3 25
155.0854 268834.2 224
157.0647 511561 427
165.0696 80813.4 67
168.0566 17805.4 14
171.0805 22919.4 19
183.0803 1083856.5 906
218.1174 149579.5 125
260.1639 895072.2 748
//