ACCESSION: MSBNK-Eawag-EQ307203
RECORD_TITLE: Nadolol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0uk9-4690000000-81baaf08e07647128956
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.68
  57.07 C4H9+ 1 57.0699 1.46
  58.0652 C3H8N+ 1 58.0651 1.28
  72.0444 C3H6NO+ 1 72.0444 0
  74.0601 C3H8NO+ 1 74.06 0.4
  91.0543 C7H7+ 1 91.0542 0.59
  115.0539 C9H7+ 1 115.0542 -2.93
  117.0698 C9H9+ 1 117.0699 -1
  128.0619 C10H8+ 1 128.0621 -1.18
  129.0699 C10H9+ 1 129.0699 0.03
  131.0492 C9H7O+ 1 131.0491 0.52
  131.0857 C10H11+ 1 131.0855 1.25
  133.0649 C9H9O+ 1 133.0648 1.04
  141.0699 C11H9+ 1 141.0699 0.24
  143.0497 C10H7O+ 1 143.0491 3.84
  143.0857 C11H11+ 1 143.0855 1.35
  144.0569 C10H8O+ 1 144.057 -0.67
  145.0649 C10H9O+ 1 145.0648 0.89
  147.0806 C10H11O+ 1 147.0804 0.87
  153.0701 C12H9+ 1 153.0699 1.59
  155.0856 C12H11+ 1 155.0855 0.79
  157.0649 C11H9O+ 1 157.0648 0.82
  159.0806 C11H11O+ 1 159.0804 1
  160.0519 C10H8O2+ 1 160.0519 -0.13
  161.0599 C10H9O2+ 1 161.0597 0.96
  161.0963 C11H13O+ 1 161.0961 1.54
  163.0754 C10H11O2+ 1 163.0754 0.15
  165.0701 C13H9+ 1 165.0699 1.6
  168.0575 C12H8O+ 1 168.057 3.06
  171.0805 C12H11O+ 1 171.0804 0.46
  172.088 C12H12O+ 1 172.0883 -1.78
  173.0599 C11H9O2+ 1 173.0597 0.89
  173.0962 C12H13O+ 1 173.0961 0.86
  174.0915 C11H12NO+ 1 174.0913 1.15
  175.0755 C11H11O2+ 1 175.0754 0.77
  183.0806 C13H11O+ 1 183.0804 1.08
  189.0913 C12H13O2+ 1 189.091 1.45
  200.1068 C13H14NO+ 1 200.107 -1
  201.0911 C13H13O2+ 1 201.091 0.37
  206.1179 C12H16NO2+ 1 206.1176 1.53
  218.1177 C13H16NO2+ 1 218.1176 0.57
  219.1018 C13H15O3+ 1 219.1016 1.14
  236.1283 C13H18NO3+ 1 236.1281 0.89
  254.1389 C13H20NO4+ 1 254.1387 0.77
  310.2016 C17H28NO4+ 1 310.2013 0.95
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0496 17858175 186
  57.07 7314134.4 76
  58.0652 2111138.7 22
  72.0444 2677449.3 27
  74.0601 63387902.4 661
  91.0543 650285.1 6
  115.0539 677531.6 7
  117.0698 992303.6 10
  128.0619 349754.1 3
  129.0699 940412.9 9
  131.0492 833701.7 8
  131.0857 688481 7
  133.0649 2609822.9 27
  141.0699 724848.1 7
  143.0497 201407.8 2
  143.0857 1227609.7 12
  144.0569 224338.8 2
  145.0649 19226772.6 200
  147.0806 7307296.8 76
  153.0701 956435.4 9
  155.0856 4915731.7 51
  157.0649 7159974.4 74
  159.0806 12379285.3 129
  160.0519 340977.2 3
  161.0599 1329274.8 13
  161.0963 1137522 11
  163.0754 1559534.9 16
  165.0701 913693.1 9
  168.0575 258900.8 2
  171.0805 27849592.7 290
  172.088 299192.4 3
  173.0599 954882.4 9
  173.0962 7619880.6 79
  174.0915 2005497.2 20
  175.0755 6258840.3 65
  183.0806 23797819.8 248
  189.0913 2729585.8 28
  200.1068 1328907.8 13
  201.0911 95778086.1 999
  206.1179 739779.8 7
  218.1177 5745339.8 59
  219.1018 2791393.8 29
  236.1283 46444303.7 484
  254.1389 41499252.9 432
  310.2016 2101445.7 21
//