MassBank Record: ET280107



 MPL-dm; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET280107
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) AC$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$SPLASH: splash10-052e-9300000000-da53aada5c3164c21a72 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 2.4 51.023 C4H3+ 1 51.0229 1.67 53.0385 C4H5+ 1 53.0386 -0.68 55.018 C3H3O+ 1 55.0178 3.76 56.0495 C3H6N+ 1 56.0495 0.83 58.0652 C3H8N+ 1 58.0651 1.13 65.0385 C5H5+ 1 65.0386 -0.9 67.0541 C5H7+ 1 67.0542 -1.76 72.0807 C4H10N+ 1 72.0808 -1.22 74.0598 C3H8NO+ 1 74.06 -2.73 77.0385 C6H5+ 1 77.0386 -1.47 78.0462 C6H6+ 1 78.0464 -2.21 79.0499 CH7N2O2+ 1 79.0502 -4.26 79.0541 C6H7+ 1 79.0542 -1.01 81.0334 C5H5O+ 1 81.0335 -0.58 89.0387 C7H5+ 1 89.0386 1.08 91.0542 C7H7+ 1 91.0542 0.11 93.0698 C7H9+ 1 93.0699 -0.75 95.0491 C6H7O+ 1 95.0491 -0.21 102.0464 C8H6+ 1 102.0464 0.12 103.0542 C8H7+ 1 103.0542 0.09 105.0447 C6H5N2+ 1 105.0447 0.09 105.0697 C8H9+ 1 105.0699 -2.07 107.0492 C7H7O+ 1 107.0491 0.7 115.0542 C9H7+ 1 115.0542 -0.25 116.0621 C9H8+ 1 116.0621 0.24 121.0647 C8H9O+ 1 121.0648 -0.86 128.0617 C10H8+ 1 128.0621 -2.82 129.0694 C10H9+ 1 129.0699 -3.61 131.0498 C9H7O+ 1 131.0491 4.68 144.057 C10H8O+ 1 144.057 0.14 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 50.0152 6865.1 10 51.023 25947.9 38 53.0385 31978.5 47 55.018 9753.5 14 56.0495 135966.3 202 58.0652 52890.8 78 65.0385 94669.1 141 67.0541 4670.1 6 72.0807 7155.5 10 74.0598 24438.6 36 77.0385 182913.8 272 78.0462 21145.3 31 79.0499 7350.7 10 79.0541 134426.7 200 81.0334 5453.3 8 89.0387 6822.5 10 91.0542 463979.1 691 93.0698 10762.7 16 95.0491 670711.7 999 102.0464 20832.5 31 103.0542 196055.5 292 105.0447 240943.3 358 105.0697 25610.9 38 107.0492 16890.2 25 115.0542 124622.7 185 116.0621 48138 71 121.0647 9782.6 14 128.0617 20333.9 30 129.0694 5297.2 7 131.0498 6259.6 9 144.057 25579.3 38 //