MassBank Record: ET280103



 MPL-dm; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET280103
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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$SPLASH: splash10-0kor-5910000000-0c4f736279e7aa3f5c52 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.97 58.0652 C3H8N+ 1 58.0651 0.48 60.0808 C3H10N+ 1 60.0808 1.12 72.0806 C4H10N+ 1 72.0808 -1.75 74.0599 C3H8NO+ 1 74.06 -1.8 84.0812 C5H10N+ 1 84.0808 4.89 86.0966 C5H12N+ 1 86.0964 1.53 87.0439 C4H7O2+ 1 87.0441 -1.69 91.0543 C7H7+ 1 91.0542 0.45 93.0701 C7H9+ 1 93.0699 1.87 95.0494 C6H7O+ 1 95.0491 2.28 95.0854 C7H11+ 1 95.0855 -1.02 98.0964 C6H12N+ 1 98.0964 -0.01 100.1122 C6H14N+ 1 100.1121 1.08 103.0544 C8H7+ 1 103.0542 2.01 105.07 C8H9+ 1 105.0699 0.76 107.0492 C7H7O+ 1 107.0491 0.77 115.054 C9H7+ 1 115.0542 -1.98 116.107 C6H14NO+ 1 116.107 -0.1 117.0696 C9H9+ 1 117.0699 -2 121.0648 C8H9O+ 1 121.0648 0.21 129.0697 C10H9+ 1 129.0699 -1.72 131.0492 C9H7O+ 1 131.0491 0.61 131.0855 C10H11+ 1 131.0855 0.08 133.0648 C9H9O+ 1 133.0648 -0.17 135.0806 C9H11O+ 1 135.0804 0.99 141.0698 C11H9+ 1 141.0699 -0.21 144.0572 C10H8O+ 1 144.057 1.51 147.0803 C10H11O+ 1 147.0804 -0.83 148.0757 C9H10NO+ 1 148.0757 0.35 149.0712 C8H9N2O+ 1 149.0709 2.03 151.0753 C9H11O2+ 1 151.0754 -0.05 159.0804 C11H11O+ 1 159.0804 -0.14 165.091 C10H13O2+ 1 165.091 -0.16 176.107 C11H14NO+ 1 176.107 0.23 177.0909 C11H13O2+ 1 177.091 -0.5 212.1282 C11H18NO3+ 1 212.1281 0.53 218.153 C14H20NO+ 1 218.1539 -4.5 236.165 C14H22NO2+ 1 236.1645 2.17 254.1751 C14H24NO3+ 1 254.1751 0.23 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 56.0495 277554.4 246 58.0652 101603.6 90 60.0808 6048 5 72.0806 947447.6 840 74.0599 690795.4 612 84.0812 18410.6 16 86.0966 24238.8 21 87.0439 22530 19 91.0543 52751 46 93.0701 10556.4 9 95.0494 8960.8 7 95.0854 8737.8 7 98.0964 735562.8 652 100.1122 26646.1 23 103.0544 6533.1 5 105.07 63873.1 56 107.0492 6488.9 5 115.054 5048.4 4 116.107 748176.8 663 117.0696 9968.6 8 121.0648 182891.8 162 129.0697 33016.5 29 131.0492 19496.5 17 131.0855 163525.8 145 133.0648 451672.7 400 135.0806 23144.9 20 141.0698 39151 34 144.0572 55631.6 49 147.0803 49513.9 43 148.0757 96889.9 85 149.0712 32776.8 29 151.0753 422014.6 374 159.0804 651582.2 577 165.091 67721 60 176.107 90631.8 80 177.0909 1126205.9 999 212.1282 225230.5 199 218.153 9138 8 236.165 30866.7 27 254.1751 689308.3 611 //