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MassBank Record: ET280108

MPL-dm; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET280108
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00kb-9200000000-e546dab265be6a79140a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.63
  51.023 C4H3+ 1 51.0229 1.75
  53.0386 C4H5+ 1 53.0386 0.61
  56.0495 C3H6N+ 1 56.0495 0.01
  58.0651 C3H8N+ 1 58.0651 0.02
  63.0229 C5H3+ 1 63.0229 -1.17
  65.0385 C5H5+ 1 65.0386 -0.78
  77.0384 C6H5+ 1 77.0386 -1.77
  78.0464 C6H6+ 1 78.0464 -0.06
  79.0542 C6H7+ 1 79.0542 -0.72
  89.0382 C7H5+ 1 89.0386 -4.15
  90.0461 C7H6+ 1 90.0464 -2.88
  91.0543 C7H7+ 1 91.0542 0.45
  95.0491 C6H7O+ 1 95.0491 -0.05
  102.0464 C8H6+ 1 102.0464 -0.4
  103.0543 C8H7+ 1 103.0542 0.24
  105.0448 C6H5N2+ 1 105.0447 0.81
  107.0492 C7H7O+ 1 107.0491 0.42
  115.0542 C9H7+ 1 115.0542 0.01
  116.062 C9H8+ 1 116.0621 -0.35
  128.0619 C10H8+ 1 128.0621 -0.8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0152 39365.4 71
  51.023 63766.1 115
  53.0386 23683.9 43
  56.0495 58577.5 106
  58.0651 35405.5 64
  63.0229 18916.3 34
  65.0385 167083.2 303
  77.0384 210203.1 382
  78.0464 25495 46
  79.0542 48291.8 87
  89.0382 33876.2 61
  90.0461 7037.5 12
  91.0543 227307.2 413
  95.0491 549585.4 999
  102.0464 26930.7 48
  103.0543 57330.2 104
  105.0448 210526.2 382
  107.0492 6271.5 11
  115.0542 140370 255
  116.062 5725.8 10
  128.0619 11221.8 20
//

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