ACCESSION: MSBNK-Eawag_Additional_Specs-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
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
CH$LINK: COMPTOX DTXSID40978153

AC$INSTRUMENT: Q-Exactive Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//