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MassBank Record: ET280102

MPL-dm; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+

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

ACCESSION: ET280102
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0udi-1390000000-6bb842ec3d8d57f288a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.19
  58.0651 C3H8N+ 1 58.0651 -0.05
  60.0808 C3H10N+ 1 60.0808 0.16
  72.0806 C4H10N+ 1 72.0808 -1.86
  74.0599 C3H8NO+ 1 74.06 -1.6
  86.0963 C5H12N+ 1 86.0964 -1.31
  87.0441 C4H7O2+ 1 87.0441 0.68
  98.0964 C6H12N+ 1 98.0964 0.15
  103.0392 C4H7O3+ 1 103.039 1.77
  116.107 C6H14NO+ 1 116.107 -0.23
  121.0647 C8H9O+ 1 121.0648 -0.93
  131.0855 C10H11+ 1 131.0855 -0.04
  133.0649 C9H9O+ 1 133.0648 0.52
  147.0808 C10H11O+ 1 147.0804 2.7
  148.076 C9H10NO+ 1 148.0757 2.21
  151.0752 C9H11O2+ 1 151.0754 -0.86
  159.0805 C11H11O+ 1 159.0804 0.54
  161.0966 C11H13O+ 1 161.0961 2.94
  165.091 C10H13O2+ 1 165.091 -0.16
  176.1068 C11H14NO+ 1 176.107 -1.16
  177.0909 C11H13O2+ 1 177.091 -0.33
  194.1181 C11H16NO2+ 1 194.1176 2.94
  212.1282 C11H18NO3+ 1 212.1281 0.25
  218.154 C14H20NO+ 1 218.1539 0.26
  219.1384 C14H19O2+ 1 219.138 2.04
  236.1647 C14H22NO2+ 1 236.1645 1.01
  254.1751 C14H24NO3+ 1 254.1751 0.23
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 65036.2 8
  58.0651 45353.6 5
  60.0808 8852.9 1
  72.0806 599433.4 76
  74.0599 286346.5 36
  86.0963 33753.5 4
  87.0441 31750.9 4
  98.0964 560571.4 71
  103.0392 8183.5 1
  116.107 858293.4 108
  121.0647 49164.5 6
  131.0855 30412.5 3
  133.0649 99650.3 12
  147.0808 11478.4 1
  148.076 27458.3 3
  151.0752 164399.9 20
  159.0805 300556.6 38
  161.0966 8770 1
  165.091 30248.7 3
  176.1068 107805.5 13
  177.0909 1280261 162
  194.1181 25889.5 3
  212.1282 624562.2 79
  218.154 45171.7 5
  219.1384 12259 1
  236.1647 185994.7 23
  254.1751 7874378.5 999
//

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