ACCESSION: MSBNK-LCSB-LU022056
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 90; 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 3400
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3399
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 9977565.220703
MS$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$SPLASH: splash10-0a4i-0900000000-a35a9bf4e02df71cc190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.51
65.9986 C3NO- 1 65.9985 0.2
89.0397 C7H5- 1 89.0397 0.37
90.0351 C6H4N- 1 90.0349 1.84
91.0189 C6H3O- 1 91.0189 -0.19
91.0553 C7H7- 1 91.0553 -0.79
93.0347 C6H5O- 1 93.0346 0.91
95.0503 C6H7O- 1 95.0502 0.67
105.0346 C7H5O- 1 105.0346 -0.07
106.0424 C7H6O- 1 106.0424 0.22
107.0503 C7H7O- 1 107.0502 0.95
108.0217 C6H4O2- 1 108.0217 0.49
117.0348 C8H5O- 1 117.0346 1.44
117.0458 C7H5N2- 1 117.0458 0.18
118.0299 C7H4NO- 1 118.0298 0.2
119.0503 C8H7O- 1 119.0502 0.14
120.0455 C7H6NO- 1 120.0455 -0.25
121.0295 C7H5O2- 1 121.0295 0.02
123.0451 C7H7O2- 1 123.0452 -0.72
130.0298 C8H4NO- 1 130.0298 -0.08
131.0377 C8H5NO- 1 131.0377 0.06
132.0455 C8H6NO- 1 132.0455 -0.03
133.0534 C8H7NO- 1 133.0533 0.45
134.0613 C8H8NO- 1 134.0611 1.27
142.0302 C9H4NO- 1 142.0298 2.32
143.025 C8H3N2O- 1 143.0251 -0.75
144.0455 C9H6NO- 1 144.0455 0.11
145.0534 C9H7NO- 1 145.0533 0.44
146.0249 C8H4NO2- 1 146.0248 0.93
146.0613 C9H8NO- 1 146.0611 1.4
149.0481 C8H7NO2- 1 149.0482 -0.77
156.0331 C9H4N2O- 1 156.0329 0.99
156.0457 C10H6NO- 1 156.0455 1.37
157.0408 C9H5N2O- 1 157.0407 0.13
158.0247 C9H4NO2- 1 158.0248 -0.4
158.0487 C9H6N2O- 1 158.0486 0.82
158.0613 C10H8NO- 1 158.0611 0.8
159.0564 C9H7N2O- 1 159.0564 -0.13
159.069 C10H9NO- 1 159.069 0.34
160.0403 C9H6NO2- 1 160.0404 -0.84
160.0768 C10H10NO- 1 160.0768 0.16
162.0565 C9H8NO2- 1 162.0561 2.69
163.0275 C8H5NO3- 1 163.0275 0.31
164.0355 C8H6NO3- 1 164.0353 0.88
169.0408 C10H5N2O- 1 169.0407 0.12
170.0487 C10H6N2O- 1 170.0486 0.95
171.0565 C10H7N2O- 1 171.0564 0.78
174.0434 C9H6N2O2- 1 174.0435 -0.62
175.0513 C9H7N2O2- 1 175.0513 -0.16
176.059 C9H8N2O2- 1 176.0591 -0.66
181.0382 C11H5N2O- 1 181.0407 -13.76
183.0563 C11H7N2O- 1 183.0564 -0.49
185.0716 C11H9N2O- 1 185.072 -2.26
189.0672 C10H9N2O2- 1 189.067 1.37
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
65.0033 7825.1 13
65.9986 8392.3 14
89.0397 7729.7 13
90.0351 3428.3 6
91.0189 20738.6 36
91.0553 3115.6 5
93.0347 11996.2 21
95.0503 5066.1 8
105.0346 5545.5 9
106.0424 6821.3 12
107.0503 9763.9 17
108.0217 4532.9 7
117.0348 12559.4 22
117.0458 2891.2 5
118.0299 42481.4 74
119.0503 32267.3 56
120.0455 5771.9 10
121.0295 41057.6 72
123.0451 3127.2 5
130.0298 11870.5 20
131.0377 122543.9 216
132.0455 37904.1 66
133.0534 26925.6 47
134.0613 4266.5 7
142.0302 3372.8 5
143.025 5906.3 10
144.0455 41786.4 73
145.0534 6312.6 11
146.0249 5522.7 9
146.0613 15939.5 28
149.0481 27015.1 47
156.0331 27209 47
156.0457 6028.9 10
157.0408 566673.4 999
158.0247 18250.3 32
158.0487 23646.2 41
158.0613 8324 14
159.0564 5862.9 10
159.069 2615.5 4
160.0403 2104.3 3
160.0768 5878.9 10
162.0565 6242.8 11
163.0275 44610.9 78
164.0355 15589.9 27
169.0408 10409.1 18
170.0487 10600.1 18
171.0565 15034.7 26
174.0434 10888.7 19
175.0513 73587.4 129
176.059 8208.5 14
181.0382 32568.8 57
183.0563 3875.3 6
185.0716 10782.1 19
189.0672 5404.4 9
//
