ACCESSION: MSBNK-LCSB-LU022055
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 75; 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 3395
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3393
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7436222.004395
MS$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$SPLASH: splash10-0a4i-0900000000-124484e6fc297af9ddf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.28
65.9986 C3NO- 1 65.9985 1.35
89.0399 C7H5- 1 89.0397 2.08
90.0351 C6H4N- 1 90.0349 2.18
91.0189 C6H3O- 1 91.0189 -0.36
93.0347 C6H5O- 1 93.0346 0.83
95.0502 C6H7O- 1 95.0502 -0.54
105.0345 C7H5O- 1 105.0346 -0.65
106.0424 C7H6O- 1 106.0424 0.01
107.0501 C7H7O- 1 107.0502 -1.25
108.0218 C6H4O2- 1 108.0217 1.12
117.0346 C8H5O- 1 117.0346 0.14
117.0459 C7H5N2- 1 117.0458 0.7
118.0299 C7H4NO- 1 118.0298 0.59
119.0503 C8H7O- 1 119.0502 0.59
121.0296 C7H5O2- 1 121.0295 0.53
123.0453 C7H7O2- 1 123.0452 1.08
130.0299 C8H4NO- 1 130.0298 0.5
131.0377 C8H5NO- 1 131.0377 0.18
132.0455 C8H6NO- 1 132.0455 0.08
133.0534 C8H7NO- 1 133.0533 0.34
134.0612 C8H8NO- 1 134.0611 0.47
136.0404 C7H6NO2- 1 136.0404 0.13
138.0322 C7H6O3- 1 138.0322 -0.45
143.0253 C8H3N2O- 1 143.0251 1.28
144.0456 C9H6NO- 1 144.0455 0.85
145.0534 C9H7NO- 1 145.0533 0.86
146.0248 C8H4NO2- 1 146.0248 0.62
146.0611 C9H8NO- 1 146.0611 -0.07
149.0482 C8H7NO2- 1 149.0482 -0.36
156.033 C9H4N2O- 1 156.0329 0.41
156.0457 C10H6NO- 1 156.0455 1.37
157.0408 C9H5N2O- 1 157.0407 0.13
158.0246 C9H4NO2- 1 158.0248 -0.69
158.0486 C9H6N2O- 1 158.0486 0.05
158.0612 C10H8NO- 1 158.0611 0.22
159.0565 C9H7N2O- 1 159.0564 0.83
159.0683 C10H9NO- 1 159.069 -3.98
160.0406 C9H6NO2- 1 160.0404 1.36
160.0769 C10H10NO- 1 160.0768 0.73
162.056 C9H8NO2- 1 162.0561 -0.13
163.0275 C8H5NO3- 1 163.0275 0.31
164.0353 C8H6NO3- 1 164.0353 -0.05
169.0406 C10H5N2O- 1 169.0407 -0.96
170.0486 C10H6N2O- 1 170.0486 0.23
171.0564 C10H7N2O- 1 171.0564 0.16
174.0437 C9H6N2O2- 1 174.0435 1.31
175.0513 C9H7N2O2- 1 175.0513 0.1
176.0591 C9H8N2O2- 1 176.0591 -0.05
177.0669 C9H9N2O2- 1 177.067 -0.12
181.0381 C11H5N2O- 1 181.0407 -14.43
183.0565 C11H7N2O- 1 183.0564 0.76
184.064 C11H8N2O- 1 184.0642 -1.38
185.0723 C11H9N2O- 1 185.072 1.53
186.0676 C12H10O2- 1 186.0686 -5.66
187.0879 C11H11N2O- 1 187.0877 0.98
189.0673 C10H9N2O2- 1 189.067 2.09
199.0872 C12H11N2O- 1 199.0877 -2.21
203.083 C11H11N2O2- 1 203.0826 1.92
291.1501 C19H19N2O- 1 291.1503 -0.56
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
65.0033 2389.1 3
65.9986 6545.9 9
89.0399 3075.6 4
90.0351 2304.5 3
91.0189 16559.1 23
93.0347 11625 16
95.0502 9280.1 13
105.0345 5491.3 7
106.0424 29737.2 41
107.0501 14312.4 20
108.0218 10646.7 14
117.0346 10543.8 14
117.0459 3117.6 4
118.0299 48769.1 68
119.0503 20305.3 28
121.0296 23189.1 32
123.0453 6105.1 8
130.0299 3588.6 5
131.0377 232370.1 326
132.0455 45716.4 64
133.0534 71151.7 99
134.0612 11132.9 15
136.0404 5909.8 8
138.0322 5130.9 7
143.0253 2862 4
144.0456 31369.6 44
145.0534 4261.3 5
146.0248 8509.1 11
146.0611 25398.5 35
149.0482 88394.4 124
156.033 11052.7 15
156.0457 2515.1 3
157.0408 711684.2 999
158.0246 23444.7 32
158.0486 39768.1 55
158.0612 8301.3 11
159.0565 19929.6 27
159.0683 2376.6 3
160.0406 3571.1 5
160.0769 11290.9 15
162.056 13423.3 18
163.0275 89573 125
164.0353 24707.9 34
169.0406 8709.4 12
170.0486 5977.3 8
171.0564 34219.4 48
174.0437 5793.1 8
175.0513 264876.6 371
176.0591 61523.7 86
177.0669 2444.7 3
181.0381 97512 136
183.0565 5925.7 8
184.064 2756.5 3
185.0723 21792.1 30
186.0676 4827.8 6
187.0879 6204.5 8
189.0673 12559.1 17
199.0872 3772.5 5
203.083 2476.5 3
291.1501 5243.8 7
//
