ACCESSION: MSBNK-Eawag-EA069704
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 697
CH$NAME: Atenolol acid
CH$NAME: Metoprolol acid
CH$NAME: 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO4
CH$EXACT_MASS: 267.1471
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
CH$LINK: CAS
56392-14-4
CH$LINK: PUBCHEM
CID:62936
CH$LINK: INCHIKEY
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56653
CH$LINK: COMPTOX
DTXSID70881080
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1553
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$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 1.3.1
PK$SPLASH: splash10-014m-3950000000-fb96e23559445ecdaa1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
58.065 C3H8N+ 1 58.0651 -1.3
72.0808 C4H10N+ 1 72.0808 0.2
74.0601 C3H8NO+ 1 74.06 0.67
86.0966 C5H12N+ 1 86.0964 2.02
91.0542 C7H7+ 1 91.0542 -0.62
95.0494 C6H7O+ 1 95.0491 3.25
98.0965 C6H12N+ 1 98.0964 0.35
107.0487 C7H7O+ 1 107.0491 -4.12
109.065 C7H9O+ 1 109.0648 1.82
116.107 C6H14NO+ 1 116.107 -0.18
119.0488 C8H7O+ 1 119.0491 -3.2
133.0647 C9H9O+ 1 133.0648 -0.46
137.0597 C8H9O2+ 1 137.0597 0.25
145.0648 C10H9O+ 1 145.0648 -0.15
162.0914 C10H12NO+ 1 162.0913 0.43
163.075 C10H11O2+ 1 163.0754 -2.06
165.0545 C9H9O3+ 1 165.0546 -0.67
179.0703 C10H11O3+ 1 179.0703 0.44
191.0703 C11H11O3+ 1 191.0703 0.15
226.1073 C11H16NO4+ 1 226.1074 -0.28
250.1435 C14H20NO3+ 1 250.1438 -1.28
268.1544 C14H22NO4+ 1 268.1543 0.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0495 157258.6 164
58.065 20835.4 21
72.0808 189346 198
74.0601 185544.6 194
86.0966 7519.9 7
91.0542 18634.2 19
95.0494 7133.2 7
98.0965 236436.8 247
107.0487 9216.5 9
109.065 16821.3 17
116.107 298484.5 312
119.0488 32083.5 33
133.0647 14040.4 14
137.0597 36098.5 37
145.0648 573312.5 600
162.0914 19106.9 20
163.075 32492.9 34
165.0545 219599.8 230
179.0703 27886.6 29
191.0703 862037.9 903
226.1073 294465.2 308
250.1435 42153.4 44
268.1544 953646.1 999
//
