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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)

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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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
//

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