ACCESSION: MSBNK-Eawag-EQ307202
RECORD_TITLE: Nadolol; LC-ESI-QFT; MS2; CE: 30; 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 3072
CH$NAME: Nadolol
CH$NAME: NADOLOL
CH$NAME: (2R,3S)-5-[3-(tert-butylamino)-2-hydroxy-propoxy]tetralin-2,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO4
CH$EXACT_MASS: 309.19401
CH$SMILES: OC(CNC(C)(C)C)COc1cccc2c1C[C@H](O)[C@H](O)C2
CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
CH$LINK: CAS
42200-33-9
CH$LINK: KEGG
D00432
CH$LINK: PUBCHEM
CID:39147
CH$LINK: INCHIKEY
VWPOSFSPZNDTMJ-UCWKZMIHSA-N
CH$LINK: CHEMSPIDER
35815
CH$LINK: COMPTOX
DTXSID3023342
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 310.2016
MS$FOCUSED_ION: PRECURSOR_M/Z 310.2013
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: splash10-0udi-0092000000-e09452da687c6073a284
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
57.0698 C4H9+ 1 57.0699 -0.82
58.0653 C3H8N+ 1 58.0651 2.31
72.0443 C3H6NO+ 1 72.0444 -0.84
74.0601 C3H8NO+ 1 74.06 0.13
133.065 C9H9O+ 1 133.0648 1.64
145.0648 C10H9O+ 1 145.0648 0.2
147.0804 C10H11O+ 1 147.0804 -0.55
155.0858 C12H11+ 1 155.0855 1.63
157.065 C11H9O+ 1 157.0648 1.39
159.0805 C11H11O+ 1 159.0804 0.31
163.0752 C10H11O2+ 1 163.0754 -0.83
171.0806 C12H11O+ 1 171.0804 0.69
173.0959 C12H13O+ 1 173.0961 -0.82
174.0912 C11H12NO+ 1 174.0913 -0.63
175.0755 C11H11O2+ 1 175.0754 0.94
183.0807 C13H11O+ 1 183.0804 1.36
189.0911 C12H13O2+ 1 189.091 0.44
200.1072 C13H14NO+ 1 200.107 1.1
201.091 C13H13O2+ 1 201.091 0.17
218.1177 C13H16NO2+ 1 218.1176 0.76
219.1017 C13H15O3+ 1 219.1016 0.73
236.1283 C13H18NO3+ 1 236.1281 0.76
254.1388 C13H20NO4+ 1 254.1387 0.53
310.2014 C17H28NO4+ 1 310.2013 0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 4397508.9 15
57.0698 2771892.5 9
58.0653 728672.7 2
72.0443 1107341.1 3
74.0601 21870134.4 75
133.065 344458 1
145.0648 3160157.7 10
147.0804 749192.2 2
155.0858 414900.2 1
157.065 1492676.7 5
159.0805 1195265.1 4
163.0752 708136.7 2
171.0806 5863467.5 20
173.0959 1409904.3 4
174.0912 591175.6 2
175.0755 2174053.9 7
183.0807 7389954.3 25
189.0911 1138178.5 3
200.1072 575429.5 1
201.091 54388280.1 188
218.1177 8710885.6 30
219.1017 4750608.3 16
236.1283 89905739.8 312
254.1388 287717505.9 999
310.2014 131712985.6 457
//
