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MassBank Record: ET280109

MPL-dm; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+

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

ACCESSION: ET280109
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0fr2-9200000000-67a292f2e51ccce651c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.32
  51.023 C4H3+ 1 51.0229 2.2
  53.0024 C3HO+ 1 53.0022 3.07
  53.0387 C4H5+ 1 53.0386 2.34
  56.0494 C3H6N+ 1 56.0495 -1.55
  58.0651 C3H8N+ 1 58.0651 -0.97
  63.0228 C5H3+ 1 63.0229 -1.66
  65.0385 C5H5+ 1 65.0386 -0.55
  67.0542 C5H7+ 1 67.0542 -0.17
  75.0226 C6H3+ 1 75.0229 -4.29
  77.0384 C6H5+ 1 77.0386 -1.67
  78.0462 C6H6+ 1 78.0464 -2.7
  79.0541 C6H7+ 1 79.0542 -1.1
  89.0386 C7H5+ 1 89.0386 0.14
  91.0543 C7H7+ 1 91.0542 0.36
  95.0492 C6H7O+ 1 95.0491 0.11
  102.0463 C8H6+ 1 102.0464 -1.45
  103.0545 C8H7+ 1 103.0542 2.31
  105.0448 C6H5N2+ 1 105.0447 0.3
  115.0542 C9H7+ 1 115.0542 0.01
  128.062 C10H8+ 1 128.0621 -0.44
  155.0607 C10H7N2+ 1 155.0604 1.92
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 65242.9 243
  51.023 87405.8 325
  53.0024 5354.1 19
  53.0387 9570 35
  56.0494 18868.9 70
  58.0651 17450.7 65
  63.0228 24520.9 91
  65.0385 135843.1 506
  67.0542 4686.4 17
  75.0226 8808.5 32
  77.0384 128290.3 478
  78.0462 9237.8 34
  79.0541 9461.5 35
  89.0386 39174 146
  91.0543 88018.1 328
  95.0492 267907.8 999
  102.0463 24715.8 92
  103.0545 4975.9 18
  105.0448 103089.2 384
  115.0542 71948 268
  128.062 7809.8 29
  155.0607 4172.6 15
//

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