MassBank Record: ET280104



 MPL-dm; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET280104
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$SPLASH: splash10-05fr-6900000000-0d14ee84c8c69e392fdd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.99 56.0495 C3H6N+ 1 56.0495 1.03 58.0652 C3H8N+ 1 58.0651 0.48 67.0542 C5H7+ 1 67.0542 -0.4 70.065 C4H8N+ 1 70.0651 -2.3 72.0807 C4H10N+ 1 72.0808 -1.64 74.0599 C3H8NO+ 1 74.06 -1.49 77.0383 C6H5+ 1 77.0386 -3.55 79.0542 C6H7+ 1 79.0542 -0.04 81.0699 C6H9+ 1 81.0699 0.73 84.0806 C5H10N+ 1 84.0808 -1.73 87.0442 C4H7O2+ 1 87.0441 1.47 91.0542 C7H7+ 1 91.0542 -0.06 93.0698 C7H9+ 1 93.0699 -0.51 95.0491 C6H7O+ 1 95.0491 -0.29 95.0854 C7H11+ 1 95.0855 -1.1 98.0965 C6H12N+ 1 98.0964 0.38 100.1122 C6H14N+ 1 100.1121 0.85 103.0543 C8H7+ 1 103.0542 0.24 105.0699 C8H9+ 1 105.0699 0.69 107.049 C7H7O+ 1 107.0491 -0.94 107.0854 C8H11+ 1 107.0855 -1.02 115.0544 C9H7+ 1 115.0542 1.94 116.0619 C9H8+ 1 116.0621 -1.01 116.107 C6H14NO+ 1 116.107 -0.17 117.0698 C9H9+ 1 117.0699 -0.25 119.0853 C9H11+ 1 119.0855 -1.91 121.0647 C8H9O+ 1 121.0648 -0.36 129.0698 C10H9+ 1 129.0699 -0.78 131.0491 C9H7O+ 1 131.0491 0.03 131.0856 C10H11+ 1 131.0855 0.66 133.0648 C9H9O+ 1 133.0648 0.17 135.0798 C7H9N3+ 1 135.0791 4.83 141.0698 C11H9+ 1 141.0699 -0.43 144.0569 C10H8O+ 1 144.057 -0.18 147.0804 C10H11O+ 1 147.0804 -0.52 148.0757 C9H10NO+ 1 148.0757 0.25 149.0598 C9H9O2+ 1 149.0597 0.93 149.071 C8H9N2O+ 1 149.0709 0.09 151.0754 C9H11O2+ 1 151.0754 0.15 159.0804 C11H11O+ 1 159.0804 -0.14 165.0914 C10H13O2+ 1 165.091 2.61 167.0112 C9HN3O+ 1 167.0114 -1.15 169.076 C11H9N2+ 1 169.076 -0.09 176.1067 C11H14NO+ 1 176.107 -1.85 177.0909 C11H13O2+ 1 177.091 -0.76 254.1748 C14H24NO3+ 1 254.1751 -1.15 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 55.0179 7579.1 14 56.0495 356788.4 690 58.0652 92155.4 178 67.0542 4470.7 8 70.065 5019.8 9 72.0807 516482.3 999 74.0599 491898.2 951 77.0383 6545.7 12 79.0542 50014.5 96 81.0699 4884.4 9 84.0806 29029.1 56 87.0442 8210.7 15 91.0542 252162.8 487 93.0698 32709.8 63 95.0491 55027 106 95.0854 9575.4 18 98.0965 251897.5 487 100.1122 29935.4 57 103.0543 71960.1 139 105.0699 231974.2 448 107.049 9039.1 17 107.0854 5799.2 11 115.0544 38479.1 74 116.0619 43797 84 116.107 210666.6 407 117.0698 45642.6 88 119.0853 19022.7 36 121.0647 277856.5 537 129.0698 57590.6 111 131.0491 35840.1 69 131.0856 165626.1 320 133.0648 500635.6 968 135.0798 8577.1 16 141.0698 57494.2 111 144.0569 94927.7 183 147.0804 37790.5 73 148.0757 85561.7 165 149.0598 12965.1 25 149.071 127526 246 151.0754 233611.4 451 159.0804 295809.4 572 165.0914 20171.3 39 167.0112 5080.4 9 169.076 10939.2 21 176.1067 7351.3 14 177.0909 169548.2 327 254.1748 11523.2 22 //