ACCESSION: MSBNK-Eawag-EQ307206
RECORD_TITLE: Nadolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-05te-3900000000-52bc796915dc7eb2ff30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.68
  55.018 C3H3O+ 1 55.0178 3.07
  56.0496 C3H6N+ 1 56.0495 1.86
  57.07 C4H9+ 1 57.0699 1.46
  58.0652 C3H8N+ 1 58.0651 1.62
  72.0444 C3H6NO+ 1 72.0444 0.69
  74.0601 C3H8NO+ 1 74.06 0.27
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0543 C7H7+ 1 91.0542 0.37
  103.0543 C8H7+ 1 103.0542 1.1
  105.0336 C7H5O+ 1 105.0335 0.94
  105.07 C8H9+ 1 105.0699 0.79
  107.0492 C7H7O+ 1 107.0491 0.64
  115.0543 C9H7+ 1 115.0542 0.29
  116.0621 C9H8+ 1 116.0621 0.16
  117.0699 C9H9+ 1 117.0699 0.2
  119.0495 C8H7O+ 1 119.0491 2.68
  119.0856 C9H11+ 1 119.0855 0.53
  127.0543 C10H7+ 1 127.0542 0.26
  128.0621 C10H8+ 1 128.0621 0.46
  129.0699 C10H9+ 1 129.0699 0.34
  130.0779 C10H10+ 1 130.0777 1.6
  131.0493 C9H7O+ 1 131.0491 1.21
  131.0856 C10H11+ 1 131.0855 0.94
  132.057 C9H8O+ 1 132.057 0.41
  133.0649 C9H9O+ 1 133.0648 0.52
  135.0805 C9H11O+ 1 135.0804 0.36
  141.07 C11H9+ 1 141.0699 1.16
  143.0857 C11H11+ 1 143.0855 0.93
  144.0571 C10H8O+ 1 144.057 1
  145.0649 C10H9O+ 1 145.0648 0.82
  147.0805 C10H11O+ 1 147.0804 0.67
  152.0618 C12H8+ 1 152.0621 -1.52
  153.07 C12H9+ 1 153.0699 0.94
  154.0777 C12H10+ 1 154.0777 0.25
  155.0605 C10H7N2+ 1 155.0604 0.81
  155.0856 C12H11+ 1 155.0855 0.54
  156.0573 C11H8O+ 1 156.057 1.82
  157.0649 C11H9O+ 1 157.0648 0.82
  158.0726 C11H10O+ 1 158.0726 0.09
  159.0806 C11H11O+ 1 159.0804 0.75
  160.0519 C10H8O2+ 1 160.0519 0.37
  161.0597 C10H9O2+ 1 161.0597 0.03
  163.0752 C10H11O2+ 1 163.0754 -1.26
  165.07 C13H9+ 1 165.0699 0.63
  168.0572 C12H8O+ 1 168.057 1.63
  169.0649 C12H9O+ 1 169.0648 0.88
  170.0727 C12H10O+ 1 170.0726 0.49
  171.0805 C12H11O+ 1 171.0804 0.23
  172.088 C12H12O+ 1 172.0883 -1.78
  173.0961 C12H13O+ 1 173.0961 0.11
  174.0913 C11H12NO+ 1 174.0913 -0.52
  182.0725 C13H10O+ 1 182.0726 -0.64
  183.0806 C13H11O+ 1 183.0804 0.87
  201.0913 C13H13O2+ 1 201.091 1.46
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  53.0023 196318.5 8
  55.018 202875.2 8
  56.0496 20501669.2 886
  57.07 7621628.9 329
  58.0652 1288337.2 55
  72.0444 1120746.1 48
  74.0601 23093291.5 999
  79.0542 818577.9 35
  91.0543 15629167.3 676
  95.0492 520033.7535 22
  103.0543 1970793.4 85
  104.062 324814.214 14
  105.0336 209596 9
  105.07 3676154 159
  107.0492 3292766.7 142
  115.0543 10304077.7 445
  116.0621 1405067.4 60
  117.0699 10189269.4 440
  118.0415 413845.0559 17
  119.0495 538667.6 23
  119.0856 1715026.2 74
  127.0543 480236.4 20
  128.0621 13717758.4 593
  129.0699 7084332.4 306
  130.0779 589724.9 25
  131.0493 5604363.6 242
  131.0856 2144378.9 92
  132.057 3060714.2 132
  133.0649 5227795.7 226
  135.0805 1420316 61
  141.07 2337992.3 101
  143.0857 7643534 330
  144.0571 3599352.8 155
  145.0649 23043882.1 996
  147.0805 8465852 366
  152.0618 1111871.7 48
  153.07 5880581.2 254
  154.0777 2216993.2 95
  155.0605 3123354.1 135
  155.0856 7971329.7 344
  156.0573 288888.7 12
  157.0649 4615716.4 199
  158.0726 1179521.4 51
  159.0806 6830824.7 295
  160.0519 866906.7 37
  161.0597 840259.3 36
  163.0752 196776.8 8
  165.07 3153041 136
  168.0572 1637614.8 70
  169.0649 1175167.9 50
  170.0727 752575.6 32
  171.0805 6282476.6 271
  172.088 328939.3 14
  173.0961 887863.5 38
  174.0913 281117.6 12
  182.0725 189544.3 8
  183.0806 7365503.2 318
  201.0913 996902.5 43
//