ACCESSION: MSBNK-UFZ-WANA2405237762PH
RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Metoprolol acid
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO4
CH$EXACT_MASS: 267.147058152
CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1
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$LINK: CHEBI
83478
CH$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 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.999 min
MS$FOCUSED_ION: BASE_PEAK 235.1813
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19350924
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052b-8900000000-af21b460b7354c3b2abe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.73
57.0333 C3H5O+ 1 57.0335 -4.06
58.065 C3H8N+ 1 58.0651 -2.99
67.0542 C5H7+ 1 67.0542 -1.11
72.0807 C4H10N+ 1 72.0808 -0.75
74.06 C3H8NO+ 1 74.06 -0.54
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.16
81.0699 C6H9+ 1 81.0699 -0.13
84.0807 C5H10N+ 1 84.0808 -0.33
89.0386 C7H5+ 1 89.0386 0.29
91.0543 C7H7+ 1 91.0542 0.69
93.0699 C7H9+ 1 93.0699 0.57
95.0492 C6H7O+ 1 95.0491 0.72
98.0965 C6H12N+ 1 98.0964 0.76
100.1121 C6H14N+ 1 100.1121 0.44
103.0545 C8H7+ 1 103.0542 2.59
105.0336 C7H5O+ 1 105.0335 0.8
105.0701 C8H9+ 1 105.0699 2.53
107.0492 C7H7O+ 1 107.0491 0.5
109.0648 C7H9O+ 1 109.0648 0.41
115.0543 C9H7+ 1 115.0542 0.39
116.1071 C6H14NO+ 1 116.107 0.9
117.0699 C9H9+ 1 117.0699 0.52
119.0492 C8H7O+ 1 119.0491 0.64
121.0647 C8H9O+ 1 121.0648 -0.76
123.0442 C7H7O2+ 1 123.0441 0.87
131.0492 C9H7O+ 1 131.0491 0.69
133.0649 C9H9O+ 1 133.0648 0.8
135.0441 C8H7O2+ 1 135.0441 0.29
137.0598 C8H9O2+ 1 137.0597 0.95
144.0569 C10H8O+ 1 144.057 -0.48
145.0649 C10H9O+ 1 145.0648 0.89
153.0548 C8H9O3+ 1 153.0546 0.92
162.0907 C10H12NO+ 1 162.0913 -4.26
163.0756 C10H11O2+ 1 163.0754 1.52
165.0548 C9H9O3+ 1 165.0546 0.82
191.0703 C11H11O3+ 1 191.0703 0.3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0493 459910 470
57.0333 4452 4
58.065 43225.1 44
67.0542 6678.6 6
72.0807 230380.2 235
74.06 219432.8 224
77.0386 17589.7 17
79.0542 283638.5 290
81.0699 33670.8 34
84.0807 23188 23
89.0386 91485.9 93
91.0543 237154.5 242
93.0699 10932.6 11
95.0492 87031.4 89
98.0965 68373.6 69
100.1121 35333.3 36
103.0545 5423.7 5
105.0336 8788.3 8
105.0701 17832.6 18
107.0492 130900.4 133
109.0648 73687.3 75
115.0543 48431.7 49
116.1071 45943.5 46
117.0699 145719.6 149
119.0492 122613.1 125
121.0647 17873.1 18
123.0442 50566.1 51
131.0492 5650.2 5
133.0649 33794.8 34
135.0441 41425.9 42
137.0598 82548.1 84
144.0569 5065.3 5
145.0649 976767.8 999
153.0548 12492.9 12
162.0907 5722 5
163.0756 16261.4 16
165.0548 100178.5 102
191.0703 19091.1 19
//
