MassBank Record: ET280108



 MPL-dm; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET280108
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2801

CH$NAME: MPL-dm CH$NAME: O-Demethylmetoprolol CH$NAME: 1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H23NO3 CH$EXACT_MASS: 253.1678 CH$SMILES: CC(NCC(O)COC1=CC=C(CCO)C=C1)C CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 6712-97-6 CH$LINK: PUBCHEM CID:162181 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 142425
AC$INSTRUMENT: Q-Exactive Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 4 min, 5/95 at 20 min, 5/95 at 26 min, 87/13 at 26.2 min, 87/13 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.489 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.2013 MS$FOCUSED_ION: PRECURSOR_M/Z 254.1751 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-00kb-9200000000-e546dab265be6a79140a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 2.63 51.023 C4H3+ 1 51.0229 1.75 53.0386 C4H5+ 1 53.0386 0.61 56.0495 C3H6N+ 1 56.0495 0.01 58.0651 C3H8N+ 1 58.0651 0.02 63.0229 C5H3+ 1 63.0229 -1.17 65.0385 C5H5+ 1 65.0386 -0.78 77.0384 C6H5+ 1 77.0386 -1.77 78.0464 C6H6+ 1 78.0464 -0.06 79.0542 C6H7+ 1 79.0542 -0.72 89.0382 C7H5+ 1 89.0386 -4.15 90.0461 C7H6+ 1 90.0464 -2.88 91.0543 C7H7+ 1 91.0542 0.45 95.0491 C6H7O+ 1 95.0491 -0.05 102.0464 C8H6+ 1 102.0464 -0.4 103.0543 C8H7+ 1 103.0542 0.24 105.0448 C6H5N2+ 1 105.0447 0.81 107.0492 C7H7O+ 1 107.0491 0.42 115.0542 C9H7+ 1 115.0542 0.01 116.062 C9H8+ 1 116.0621 -0.35 128.0619 C10H8+ 1 128.0621 -0.8 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 50.0152 39365.4 71 51.023 63766.1 115 53.0386 23683.9 43 56.0495 58577.5 106 58.0651 35405.5 64 63.0229 18916.3 34 65.0385 167083.2 303 77.0384 210203.1 382 78.0464 25495 46 79.0542 48291.8 87 89.0382 33876.2 61 90.0461 7037.5 12 91.0543 227307.2 413 95.0491 549585.4 999 102.0464 26930.7 48 103.0543 57330.2 104 105.0448 210526.2 382 107.0492 6271.5 11 115.0542 140370 255 116.062 5725.8 10 128.0619 11221.8 20 //