ACCESSION: MSBNK-Eawag-EQ307205
RECORD_TITLE: Nadolol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0aba-3900000000-3784678375e682bb5b2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 4.13
55.018 C3H3O+ 1 55.0178 3.25
56.0496 C3H6N+ 1 56.0495 1.68
57.0699 C4H9+ 1 57.0699 1.11
58.0652 C3H8N+ 1 58.0651 1.11
72.0444 C3H6NO+ 1 72.0444 0.14
74.0601 C3H8NO+ 1 74.06 0.13
79.0542 C6H7+ 1 79.0542 -0.59
91.0543 C7H7+ 1 91.0542 0.37
103.0543 C8H7+ 1 103.0542 0.42
105.0338 C7H5O+ 1 105.0335 2.84
105.0698 C8H9+ 1 105.0699 -0.54
107.0492 C7H7O+ 1 107.0491 0.55
115.0542 C9H7+ 1 115.0542 -0.23
116.0621 C9H8+ 1 116.0621 0.5
117.0699 C9H9+ 1 117.0699 0.11
119.0491 C8H7O+ 1 119.0491 -0.35
119.0856 C9H11+ 1 119.0855 0.95
127.054 C10H7+ 1 127.0542 -2.02
128.0621 C10H8+ 1 128.0621 0.46
129.0699 C10H9+ 1 129.0699 0.26
130.0777 C10H10+ 1 130.0777 -0.4
131.0493 C9H7O+ 1 131.0491 1.06
131.0856 C10H11+ 1 131.0855 0.79
132.057 C9H8O+ 1 132.057 0.18
133.0649 C9H9O+ 1 133.0648 0.74
135.0806 C9H11O+ 1 135.0804 0.95
141.0699 C11H9+ 1 141.0699 0.45
143.0857 C11H11+ 1 143.0855 1
144.0571 C10H8O+ 1 144.057 1
145.0649 C10H9O+ 1 145.0648 0.68
147.0805 C10H11O+ 1 147.0804 0.47
152.0624 C12H8+ 1 152.0621 2.22
153.07 C12H9+ 1 153.0699 0.94
154.0776 C12H10+ 1 154.0777 -0.73
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0856 C12H11+ 1 155.0855 0.41
156.057 C11H8O+ 1 156.057 0.47
157.065 C11H9O+ 1 157.0648 1.07
158.0726 C11H10O+ 1 158.0726 -0.17
159.0806 C11H11O+ 1 159.0804 0.75
160.052 C10H8O2+ 1 160.0519 0.43
161.0598 C10H9O2+ 1 161.0597 0.52
161.0962 C11H13O+ 1 161.0961 0.86
163.0755 C10H11O2+ 1 163.0754 0.94
165.0699 C13H9+ 1 165.0699 0.38
168.0571 C12H8O+ 1 168.057 0.56
169.0645 C12H9O+ 1 169.0648 -1.66
170.0727 C12H10O+ 1 170.0726 0.2
171.0805 C12H11O+ 1 171.0804 0.11
172.088 C12H12O+ 1 172.0883 -1.78
173.0598 C11H9O2+ 1 173.0597 0.72
173.0962 C12H13O+ 1 173.0961 0.57
174.0915 C11H12NO+ 1 174.0913 0.69
175.0755 C11H11O2+ 1 175.0754 1.11
182.0728 C13H10O+ 1 182.0726 0.9
183.0806 C13H11O+ 1 183.0804 0.7
189.0913 C12H13O2+ 1 189.091 1.61
201.0911 C13H13O2+ 1 201.091 0.37
236.1283 C13H18NO3+ 1 236.1281 0.85
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0024 172416 4
55.018 224669.4 5
56.0496 23441173.3 615
57.0699 9462733.3 248
58.0652 1514751 39
72.0444 2644571.2 69
74.0601 38018415.4 999
79.0542 247107.4 6
91.0543 8191749.9 215
103.0543 686896 18
105.0338 170257.5 4
105.0698 992230.6 26
107.0492 2067658.9 54
115.0542 3446109.5 90
116.0621 617806.3 16
117.0699 7665002.6 201
119.0491 318120.9 8
119.0856 1727101.1 45
127.054 201597.5 5
128.0621 7033188.3 184
129.0699 6464987.7 169
130.0777 539404.5 14
131.0493 4157863.8 109
131.0856 2980885.6 78
132.057 1429238.4 37
133.0649 5955956.8 156
135.0806 1400312.8 36
141.0699 1892960.7 49
143.0857 9662800.9 253
144.0571 1972667.4 51
145.0649 31269794.9 821
147.0805 15639252 410
152.0624 189418.7 4
153.07 5510711 144
154.0776 1191986.9 31
155.0604 1578099.1 41
155.0856 11113779.5 292
156.057 250382.1 6
157.065 7410798.1 194
158.0726 915726.1 24
159.0806 16603268.8 436
160.052 888265.9 23
161.0598 1045855 27
161.0962 304477.8 8
163.0755 699225.3 18
165.0699 3757151.4 98
168.0571 1365294.6 35
169.0645 174586.2 4
170.0727 938898.6 24
171.0805 19173443.5 503
172.088 582624.6 15
173.0598 243006.9 6
173.0962 3422743.4 89
174.0915 968583.3 25
175.0755 1579105.2 41
182.0728 337605.6 8
183.0806 17321495.1 455
189.0913 282542.8 7
201.0911 8760077.8 230
236.1283 199993.6 5
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