MassBank Record: ET280105



 MPL-dm; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET280105
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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$SPLASH: splash10-05fu-8900000000-67e3c960293012d483a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 0.54 55.018 C3H3O+ 1 55.0178 2.93 56.0495 C3H6N+ 1 56.0495 0.9 58.0651 C3H8N+ 1 58.0651 0.21 65.0387 C5H5+ 1 65.0386 2.27 67.0543 C5H7+ 1 67.0542 1.42 70.0651 C4H8N+ 1 70.0651 -0.23 72.0806 C4H10N+ 1 72.0808 -1.86 74.0599 C3H8NO+ 1 74.06 -1.8 77.0384 C6H5+ 1 77.0386 -2.07 79.0542 C6H7+ 1 79.0542 0.15 84.0806 C5H10N+ 1 84.0808 -1.64 91.0542 C7H7+ 1 91.0542 0.03 93.0699 C7H9+ 1 93.0699 0.72 95.0491 C6H7O+ 1 95.0491 -0.21 98.0966 C6H12N+ 1 98.0964 1.71 100.1119 C6H14N+ 1 100.1121 -1.28 102.0465 C8H6+ 1 102.0464 0.5 103.0543 C8H7+ 1 103.0542 0.38 105.0449 C6H5N2+ 1 105.0447 1.76 105.0699 C8H9+ 1 105.0699 0.18 107.0491 C7H7O+ 1 107.0491 -0.22 107.0852 C8H11+ 1 107.0855 -2.65 115.0541 C9H7+ 1 115.0542 -0.78 116.0622 C9H8+ 1 116.0621 0.9 116.1069 C6H14NO+ 1 116.107 -0.82 117.0699 C9H9+ 1 117.0699 0.34 119.0858 C9H11+ 1 119.0855 2.26 121.0648 C8H9O+ 1 121.0648 0.02 129.0698 C10H9+ 1 129.0699 -0.66 131.0488 C9H7O+ 1 131.0491 -2.3 131.0856 C10H11+ 1 131.0855 0.43 133.0648 C9H9O+ 1 133.0648 -0.29 141.07 C11H9+ 1 141.0699 0.98 144.057 C10H8O+ 1 144.057 0.24 148.0757 C9H10NO+ 1 148.0757 0.25 149.071 C8H9N2O+ 1 149.0709 0.29 151.0756 C9H11O2+ 1 151.0754 1.36 159.0809 C11H11O+ 1 159.0804 2.74 177.0905 C11H13O2+ 1 177.091 -2.83 215.1258 C9H17N3O3+ 1 215.1264 -3.15 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 53.0386 6358.5 12 55.018 8426.1 16 56.0495 356209.8 676 58.0651 88353.4 167 65.0387 5702.4 10 67.0543 4625.8 8 70.0651 5802.4 11 72.0806 239609.3 455 74.0599 311410.7 591 77.0384 32600.7 61 79.0542 142489.4 270 84.0806 23548.7 44 91.0542 525753.2 999 93.0699 78911.5 149 95.0491 197792 375 98.0966 69717.2 132 100.1119 30494.3 57 102.0465 4296.6 8 103.0543 258580.4 491 105.0449 66844.6 127 105.0699 358914.7 681 107.0491 28831.3 54 107.0852 5810.7 11 115.0541 80053.3 152 116.0622 65142.8 123 116.1069 55192.2 104 117.0699 26485.2 50 119.0858 9559.8 18 121.0648 241047.7 458 129.0698 44665.8 84 131.0488 28779.3 54 131.0856 76816.2 145 133.0648 294261.2 559 141.07 52506.2 99 144.057 104334.7 198 148.0757 46669.1 88 149.071 126237.6 239 151.0756 76563.7 145 159.0809 77932.5 148 177.0905 9711.3 18 215.1258 4690.7 8 //