ACCESSION: MSBNK-Eawag-EA069707
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-054k-8900000000-f0f9917b30938b818f1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.065 C3H8N+ 1 58.0651 -1.99
72.0808 C4H10N+ 1 72.0808 -0.08
74.0601 C3H8NO+ 1 74.06 0.81
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.53
84.0806 C5H10N+ 1 84.0808 -2.09
89.0386 C7H5+ 1 89.0386 0.15
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 0.09
98.0964 C6H12N+ 1 98.0964 -0.57
100.112 C6H14N+ 1 100.1121 -0.36
105.0449 C6H5N2+ 1 105.0447 2.05
105.0699 C8H9+ 1 105.0699 -0.16
107.0491 C7H7O+ 1 107.0491 -0.2
109.0651 C7H9O+ 1 109.0648 3.01
115.0542 C9H7+ 1 115.0542 -0.41
117.0699 C9H9+ 1 117.0699 0.37
119.0493 C8H7O+ 1 119.0491 0.91
123.0443 C7H7O2+ 1 123.0441 2.31
133.0653 C9H9O+ 1 133.0648 3.97
135.0438 C8H7O2+ 1 135.0441 -1.89
137.0599 C8H9O2+ 1 137.0597 1.34
145.0648 C10H9O+ 1 145.0648 0.13
155.0607 C10H7N2+ 1 155.0604 1.97
163.0501 C8H7N2O2+ 1 163.0502 -0.45
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 87736.2 315
58.065 12189.2 43
72.0808 29636.4 106
74.0601 38044.5 136
77.0386 32518.9 116
79.0542 200540.2 720
81.0699 12800.8 45
84.0806 5478 19
89.0386 93758.5 336
91.0542 126107.6 453
95.0491 34231.3 122
98.0964 7182.4 25
100.112 7201.6 25
105.0449 11078.4 39
105.0699 8466 30
107.0491 76515.4 274
109.0651 19191.5 68
115.0542 56761.1 203
117.0699 73576.1 264
119.0493 29253.9 105
123.0443 8920.9 32
133.0653 5036.2 18
135.0438 17540.8 63
137.0599 16732.2 60
145.0648 278057.4 999
155.0607 9677.6 34
163.0501 64357.6 231
//
