ACCESSION: MSBNK-LCSB-LU022053
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 220
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3392
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3391
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Labetalol
CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H24N2O3
CH$EXACT_MASS: 328.1787
CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(=C1)C(N)=O
CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
CH$LINK: CAS
83167-24-2
CH$LINK: CHEBI
6343
CH$LINK: KEGG
C07063
CH$LINK: PUBCHEM
CID:3869
CH$LINK: INCHIKEY
SGUAFYQXFOLMHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3734
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.525 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 304.1303
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9421143.994629
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-0921000000-548e246bfb82e8676649
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 1.01
91.0552 C7H7- 1 91.0553 -1.38
93.0346 C6H5O- 1 93.0346 0.17
106.0298 C6H4NO- 1 106.0298 0.11
106.0424 C7H6O- 1 106.0424 -0.14
107.0502 C7H7O- 1 107.0502 -0.11
108.0216 C6H4O2- 1 108.0217 -0.5
109.0295 C6H5O2- 1 109.0295 -0.39
117.0345 C8H5O- 1 117.0346 -0.45
118.0298 C7H4NO- 1 118.0298 0.07
119.0499 C8H7O- 1 119.0502 -2.68
120.0454 C7H6NO- 1 120.0455 -0.5
121.0295 C7H5O2- 1 121.0295 0.09
123.0452 C7H7O2- 1 123.0452 0.21
131.0376 C8H5NO- 1 131.0377 -0.17
132.0455 C8H6NO- 1 132.0455 -0.03
133.0172 C7H3NO2- 1 133.0169 2.24
133.0533 C8H7NO- 1 133.0533 -0.12
134.0248 C7H4NO2- 1 134.0248 0.54
134.0612 C8H8NO- 1 134.0611 0.59
136.0404 C7H6NO2- 1 136.0404 -0.21
138.0323 C7H6O3- 1 138.0322 0.21
144.0453 C9H6NO- 1 144.0455 -1.06
146.0248 C8H4NO2- 1 146.0248 0.1
146.0611 C9H8NO- 1 146.0611 -0.48
148.0405 C8H6NO2- 1 148.0404 0.96
149.0481 C8H7NO2- 1 149.0482 -0.57
150.056 C8H8NO2- 1 150.0561 -0.34
157.0408 C9H5N2O- 1 157.0407 0.13
158.0484 C9H6N2O- 1 158.0486 -0.82
158.0607 C10H8NO- 1 158.0611 -3.06
159.0563 C9H7N2O- 1 159.0564 -0.51
160.0771 C10H10NO- 1 160.0768 2.07
162.056 C9H8NO2- 1 162.0561 -0.42
162.0923 C10H12NO- 1 162.0924 -0.56
163.0275 C8H5NO3- 1 163.0275 0.31
164.0353 C8H6NO3- 1 164.0353 0.14
169.0402 C10H5N2O- 1 169.0407 -3.13
171.0565 C10H7N2O- 1 171.0564 0.78
175.0513 C9H7N2O2- 1 175.0513 -0.07
176.0591 C9H8N2O2- 1 176.0591 -0.14
177.067 C9H9N2O2- 1 177.067 0.05
181.0381 C11H5N2O- 1 181.0407 -14.6
185.0721 C11H9N2O- 1 185.072 0.46
186.0669 C12H10O2- 1 186.0686 -9.02
186.08 C11H10N2O- 1 186.0799 0.72
187.0877 C11H11N2O- 1 187.0877 -0.08
189.067 C10H9N2O2- 1 189.067 0.16
199.0877 C12H11N2O- 1 199.0877 0.09
203.0825 C11H11N2O2- 1 203.0826 -0.49
205.098 C11H13N2O2- 1 205.0983 -1.35
248.1082 C17H14NO- 1 248.1081 0.41
258.0816 C17H10N2O- 1 258.0799 6.58
266.1551 C18H20NO- 1 266.155 0.14
275.1189 C18H15N2O- 1 275.119 -0.17
291.1504 C19H19N2O- 1 291.1503 0.39
309.1609 C19H21N2O2- 1 309.1609 0.13
327.1714 C19H23N2O3- 1 327.1714 0.01
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
65.9986 6481.7 7
91.0552 5807.5 6
93.0346 9427.3 10
106.0298 4792.7 5
106.0424 95145.6 103
107.0502 9573.3 10
108.0216 33437.2 36
109.0295 3546.9 3
117.0345 3518.2 3
118.0298 72377.9 79
119.0499 2580.9 2
120.0454 2468.7 2
121.0295 3088.1 3
123.0452 8120.3 8
131.0376 189425 207
132.0455 290209 317
133.0172 10093.1 11
133.0533 73531.1 80
134.0248 18146 19
134.0612 12228.6 13
136.0404 17925.8 19
138.0323 13061 14
144.0453 20496.7 22
146.0248 79851.5 87
146.0611 9656.6 10
148.0405 9822.4 10
149.0481 197759.3 216
150.056 8231.8 8
157.0408 110481.1 120
158.0484 37582.3 41
158.0607 3886.5 4
159.0563 73725.2 80
160.0771 7746.4 8
162.056 33437.9 36
162.0923 4887.8 5
163.0275 64150.2 70
164.0353 19873 21
169.0402 2528.6 2
171.0565 18213.8 19
175.0513 470492.9 514
176.0591 914129.4 999
177.067 39961.8 43
181.0381 209814.8 229
185.0721 35321.2 38
186.0669 2575.3 2
186.08 7405 8
187.0877 80693.2 88
189.067 16623.5 18
199.0877 33698.2 36
203.0825 8665.1 9
205.098 8261.5 9
248.1082 26397 28
258.0816 7107.2 7
266.1551 362748.2 396
275.1189 4260.3 4
291.1504 599800.9 655
309.1609 417012.2 455
327.1714 9173 10
//
