ACCESSION: MSBNK-LCSB-LU022054
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 60; 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 3405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3404
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8482441.212402
MS$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$SPLASH: splash10-057i-0900000000-b144800e9971690e1efe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9985 C3NO- 1 65.9985 -0.27
91.0189 C6H3O- 1 91.0189 -0.44
91.0553 C7H7- 1 91.0553 -0.79
93.0345 C6H5O- 1 93.0346 -1.22
95.0503 C6H7O- 1 95.0502 0.67
105.0345 C7H5O- 1 105.0346 -0.87
106.0424 C7H6O- 1 106.0424 -0.06
107.0502 C7H7O- 1 107.0502 -0.47
108.0217 C6H4O2- 1 108.0217 0.13
117.0346 C8H5O- 1 117.0346 0.4
118.0299 C7H4NO- 1 118.0298 0.2
119.0501 C8H7O- 1 119.0502 -0.75
120.0454 C7H6NO- 1 120.0455 -1.07
121.0297 C7H5O2- 1 121.0295 1.47
123.0454 C7H7O2- 1 123.0452 1.88
131.0376 C8H5NO- 1 131.0377 -0.17
132.0455 C8H6NO- 1 132.0455 0.08
133.0169 C7H3NO2- 1 133.0169 -0.4
133.0533 C8H7NO- 1 133.0533 0.11
134.0246 C7H4NO2- 1 134.0248 -1.29
134.0612 C8H8NO- 1 134.0611 0.59
136.0402 C7H6NO2- 1 136.0404 -1.55
138.032 C7H6O3- 1 138.0322 -2.11
142.0298 C9H4NO- 1 142.0298 0.07
144.0455 C9H6NO- 1 144.0455 0.11
146.0246 C8H4NO2- 1 146.0248 -0.95
146.0611 C9H8NO- 1 146.0611 -0.59
148.0407 C8H6NO2- 1 148.0404 2.09
149.0482 C8H7NO2- 1 149.0482 -0.36
150.0559 C8H8NO2- 1 150.0561 -1.26
157.0407 C9H5N2O- 1 157.0407 -0.06
158.0249 C9H4NO2- 1 158.0248 0.67
158.0486 C9H6N2O- 1 158.0486 0.15
158.0602 C10H8NO- 1 158.0611 -6.05
159.0564 C9H7N2O- 1 159.0564 -0.03
160.0767 C10H10NO- 1 160.0768 -0.32
162.0559 C9H8NO2- 1 162.0561 -0.79
162.0922 C10H12NO- 1 162.0924 -1.32
163.0275 C8H5NO3- 1 163.0275 0.12
164.0355 C8H6NO3- 2 164.0353 1.35
169.0407 C10H5N2O- 1 169.0407 -0.42
171.0564 C10H7N2O- 1 171.0564 -0.11
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 -14.52
183.0563 C11H7N2O- 1 183.0564 -0.57
184.0643 C11H8N2O- 1 184.0642 0.45
185.072 C11H9N2O- 1 185.072 -0.28
186.0672 C12H10O2- 1 186.0686 -7.55
186.0797 C11H10N2O- 1 186.0799 -0.67
187.0875 C11H11N2O- 1 187.0877 -1.22
189.0668 C10H9N2O2- 1 189.067 -0.57
199.0877 C12H11N2O- 1 199.0877 0.09
203.0825 C11H11N2O2- 1 203.0826 -0.26
248.1073 C17H14NO- 1 248.1081 -3.34
258.0802 C17H10N2O- 1 258.0799 1.14
266.1551 C18H20NO- 1 266.155 0.25
275.1185 C18H15N2O- 1 275.119 -1.61
291.1504 C19H19N2O- 1 291.1503 0.49
309.1611 C19H21N2O2- 1 309.1609 0.72
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
65.9985 8563.3 15
91.0189 5758.5 10
91.0553 7093.5 12
93.0345 16191.5 28
95.0503 7592.6 13
105.0345 3800.3 6
106.0424 92199.5 165
107.0502 15344.7 27
108.0217 28680 51
117.0346 9811.1 17
118.0299 61027.7 109
119.0501 11662.8 20
120.0454 2684.4 4
121.0297 7508.1 13
123.0454 11681.8 20
131.0376 287817.6 515
132.0455 105909.4 189
133.0169 6807.8 12
133.0533 104667.6 187
134.0246 7580.4 13
134.0612 18441 33
136.0402 10896.6 19
138.032 19389.2 34
142.0298 2627.3 4
144.0455 26278.2 47
146.0246 23363.7 41
146.0611 21227.6 38
148.0407 2747 4
149.0482 167993.4 300
150.0559 3750.3 6
157.0407 480966.3 861
158.0249 8900.5 15
158.0486 45270.1 81
158.0602 10438.2 18
159.0564 58077.4 103
160.0767 13597.2 24
162.0559 20358.9 36
162.0922 2225.9 3
163.0275 117103.1 209
164.0355 30436.8 54
169.0407 4459 7
171.0564 28078.2 50
175.0513 558040.2 999
176.0591 330763.2 592
177.067 11762 21
181.0381 205260.3 367
183.0563 2911.1 5
184.0643 4039.7 7
185.072 35114.9 62
186.0672 7564 13
186.0797 7587.7 13
187.0875 32025 57
189.0668 28195.8 50
199.0877 16832.1 30
203.0825 10021 17
248.1073 2815.7 5
258.0802 2725.7 4
266.1551 64840.1 116
275.1185 4190.2 7
291.1504 115661.6 207
309.1611 9168.1 16
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