ACCESSION: MSBNK-Eawag-EA069710
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-014m-3950000000-cd288e6d36f4120150f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.1
72.0808 C4H10N+ 1 72.0808 0.48
74.0601 C3H8NO+ 1 74.06 0.54
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 1 95.0491 0.93
98.0965 C6H12N+ 1 98.0964 0.35
107.0492 C7H7O+ 1 107.0491 0.92
109.065 C7H9O+ 1 109.0648 2.28
116.107 C6H14NO+ 1 116.107 0.17
117.0702 C9H9+ 1 117.0699 3.02
119.0492 C8H7O+ 1 119.0491 0.33
123.044 C7H7O2+ 1 123.0441 -0.37
133.0647 C9H9O+ 1 133.0648 -1.06
137.0598 C8H9O2+ 1 137.0597 0.61
145.0648 C10H9O+ 1 145.0648 0.27
162.0914 C10H12NO+ 1 162.0913 0.55
163.0497 C8H7N2O2+ 1 163.0502 -3.21
163.0754 C10H11O2+ 1 163.0754 0.09
165.0547 C9H9O3+ 1 165.0546 0.3
179.07 C10H11O3+ 1 179.0703 -1.62
191.0703 C11H11O3+ 1 191.0703 0.31
208.0962 C11H14NO3+ 1 208.0968 -3.17
226.1073 C11H16NO4+ 1 226.1074 -0.24
233.1178 C14H17O3+ 1 233.1172 2.53
250.1439 C14H20NO3+ 1 250.1438 0.44
268.1545 C14H22NO4+ 1 268.1543 0.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 94912.6 170
58.0651 13710.3 24
72.0808 115177.2 206
74.0601 104261.7 186
91.0542 11719.1 21
95.0492 4270.1 7
98.0965 137495.4 246
107.0492 4274 7
109.065 4891.8 8
116.107 180854.7 324
117.0702 3596.9 6
119.0492 19148.1 34
123.044 6683.8 11
133.0647 8809 15
137.0598 25044.9 44
145.0648 328861.4 589
162.0914 10993.2 19
163.0497 5024.7 9
163.0754 18084.9 32
165.0547 123083.3 220
179.07 11839 21
191.0703 508775.9 911
208.0962 6014.1 10
226.1073 171762.8 307
233.1178 5632.4 10
250.1439 35174.6 63
268.1545 557374.8 999
//
