ACCESSION: MSBNK-Eawag-EQ017106
RECORD_TITLE: Propranolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: splash10-0adi-5900000000-c8d935c939307db2ee51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.75
56.0496 C3H6N+ 1 56.0495 1.86
58.0652 C3H8N+ 1 58.0651 1.28
60.0808 C3H10N+ 1 60.0808 0.4
70.0651 C4H8N+ 1 70.0651 -0.65
71.073 C4H9N+ 1 71.073 -0.01
72.0808 C4H10N+ 1 72.0808 -0.22
74.06 C3H8NO+ 1 74.06 -0.14
84.0808 C5H10N+ 1 84.0808 -0.19
91.0542 C7H7+ 1 91.0542 -0.84
95.0491 C6H7O+ 1 95.0491 -0.64
98.0964 C6H12N+ 1 98.0964 -0.36
100.1121 C6H14N+ 1 100.1121 -0.06
103.054 C8H7+ 1 103.0542 -2.01
115.0542 C9H7+ 1 115.0542 -0.49
116.1069 C6H14NO+ 1 116.107 -0.69
117.0698 C9H9+ 1 117.0699 -0.48
127.0541 C10H7+ 1 127.0542 -0.68
128.062 C10H8+ 1 128.0621 -0.33
129.0698 C10H9+ 1 129.0699 -0.44
141.0698 C11H9+ 1 141.0699 -0.69
143.0492 C10H7O+ 1 143.0491 0.48
144.0569 C10H8O+ 1 144.057 -0.6
145.0648 C10H9O+ 1 145.0648 -0.22
152.0616 C12H8+ 1 152.0621 -2.9
153.0699 C12H9+ 1 153.0699 -0.11
154.0776 C12H10+ 1 154.0777 -0.4
155.0603 C10H7N2+ 1 155.0604 -0.35
155.0855 C12H11+ 1 155.0855 -0.5
157.0648 C11H9O+ 1 157.0648 -0.26
165.0698 C13H9+ 1 165.0699 -0.22
168.0569 C12H8O+ 1 168.057 -0.33
171.0807 C12H11O+ 1 171.0804 1.57
181.0647 C13H9O+ 1 181.0648 -0.73
182.0727 C13H10O+ 1 182.0726 0.24
183.0803 C13H11O+ 1 183.0804 -0.83
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0024 441968.8 10
56.0496 43579231.4 999
58.0652 41186308.9 944
60.0808 338659.4 7
70.0651 283149.8 6
71.073 258727.9 5
72.0808 22772673.3 522
74.06 34570360.7 792
77.0385 564913.6018 12
84.0808 4734976.6 108
91.0542 1688264 38
95.0491 2520888.8 57
98.0964 4031182.9 92
100.1121 11167929.3 256
103.054 2172063.2 49
115.0542 19836805.7 454
116.1069 5255708.2 120
117.0698 5038250.5 115
127.0541 2882360.8 66
128.062 23657757.6 542
129.0698 42280876.9 969
141.0698 6540010.3 149
143.0492 381409.3 8
144.0569 1694689.1 38
145.0648 26443127.7 606
152.0616 2335372.8 53
153.0699 23871710.1 547
154.0776 8912487.1 204
155.0603 17828465 408
155.0855 28299657.9 648
157.0648 9824174 225
165.0698 18880855.2 432
168.0569 7075451.9 162
171.0807 349966.5 8
181.0647 461142 10
182.0727 608555.4 13
183.0803 1802046.1 41
//
