ACCESSION: MSBNK-Eawag-EQ307204
RECORD_TITLE: Nadolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-0kmi-4930000000-adbaba8c066f6c5c5558
PK$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 0.94
  72.0444 C3H6NO+ 1 72.0444 0.69
  74.0601 C3H8NO+ 1 74.06 0.27
  91.0542 C7H7+ 1 91.0542 -0.18
  105.0699 C8H9+ 1 105.0699 0.6
  107.0493 C7H7O+ 1 107.0491 1.39
  115.054 C9H7+ 1 115.0542 -1.8
  117.07 C9H9+ 1 117.0699 0.97
  119.0856 C9H11+ 1 119.0855 0.36
  128.062 C10H8+ 1 128.0621 -0.4
  129.07 C10H9+ 1 129.0699 1.03
  131.0493 C9H7O+ 1 131.0491 1.21
  131.0856 C10H11+ 1 131.0855 0.33
  132.0571 C9H8O+ 1 132.057 0.71
  133.0649 C9H9O+ 1 133.0648 0.52
  135.0804 C9H11O+ 1 135.0804 -0.08
  141.0699 C11H9+ 1 141.0699 0.24
  143.0494 C10H7O+ 1 143.0491 2.09
  143.0857 C11H11+ 1 143.0855 1.21
  144.0569 C10H8O+ 1 144.057 -0.39
  145.0649 C10H9O+ 1 145.0648 0.82
  147.0805 C10H11O+ 1 147.0804 0.6
  153.0702 C12H9+ 1 153.0699 2.11
  154.0776 C12H10+ 1 154.0777 -0.66
  155.0856 C12H11+ 1 155.0855 0.67
  156.0566 C11H8O+ 1 156.057 -2.03
  157.0649 C11H9O+ 1 157.0648 0.82
  158.0731 C11H10O+ 1 158.0726 3.19
  159.0806 C11H11O+ 1 159.0804 0.75
  160.0523 C10H8O2+ 1 160.0519 2.93
  161.0596 C10H9O2+ 1 161.0597 -0.53
  161.0962 C11H13O+ 1 161.0961 0.61
  163.0755 C10H11O2+ 1 163.0754 0.94
  165.07 C13H9+ 1 165.0699 0.63
  168.0572 C12H8O+ 1 168.057 1.33
  169.0644 C12H9O+ 1 169.0648 -2.08
  170.0729 C12H10O+ 1 170.0726 1.61
  171.0805 C12H11O+ 1 171.0804 0.28
  172.0882 C12H12O+ 1 172.0883 -0.33
  173.0599 C11H9O2+ 1 173.0597 0.95
  173.0963 C12H13O+ 1 173.0961 1.03
  174.0912 C11H12NO+ 1 174.0913 -0.86
  175.0755 C11H11O2+ 1 175.0754 0.88
  183.0806 C13H11O+ 1 183.0804 1.03
  189.0914 C12H13O2+ 1 189.091 1.92
  200.1071 C13H14NO+ 1 200.107 0.6
  201.091 C13H13O2+ 1 201.091 0.22
  206.1173 C12H16NO2+ 1 206.1176 -1
  218.1176 C13H16NO2+ 1 218.1176 0.25
  219.102 C13H15O3+ 1 219.1016 1.87
  236.1283 C13H18NO3+ 1 236.1281 0.81
  254.1387 C13H20NO4+ 1 254.1387 0.1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  56.0496 21205899.6 381
  57.07 9435322.1 169
  58.0652 1810328.7 32
  72.0444 2397857.3 43
  74.0601 55556791.6 999
  91.0542 2135488.5 38
  105.0699 252652.5 4
  107.0493 1048960.9 18
  115.054 666640.1 11
  117.07 3061600.3 55
  119.0856 261464.4 4
  128.062 1820522 32
  129.07 2494995 44
  131.0493 2511123.4 45
  131.0856 1434392 25
  132.0571 256229.8 4
  133.0649 4785773.9 86
  135.0804 707574.8 12
  141.0699 573330.4 10
  143.0494 282556.6 5
  143.0857 4926101.7 88
  144.0569 748334.5 13
  145.0649 28440260.8 511
  145.1013 1560988.927 28
  147.0805 12342356.4 221
  153.0702 1246844.2 22
  154.0776 443266.9 7
  155.0856 9110896 163
  156.0566 201932.2 3
  157.0649 9138205.1 164
  158.0731 308905.3 5
  159.0806 20252432.2 364
  160.0523 257636.8 4
  161.0596 1873366.7 33
  161.0962 937305 16
  163.0755 1385036.2 24
  165.07 3040056.4 54
  168.0572 553274.4 9
  169.0644 314211.1 5
  170.0729 242917.9 4
  171.0805 31187553.5 560
  172.0882 328099.6 5
  173.0599 882332.5 15
  173.0963 5961625.6 107
  174.0912 1769608 31
  175.0755 4260827.8 76
  183.0806 25377241 456
  189.0914 1172894.9 21
  200.1071 636876.6 11
  201.091 47489472.5 853
  206.1173 226954 4
  218.1176 1138287.3 20
  219.102 805508.8 14
  236.1283 10249810.5 184
  254.1387 5146687.1 92
//