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MassBank Record: ET280105

MPL-dm; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+

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

ACCESSION: ET280105
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-05fu-8900000000-67e3c960293012d483a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.54
  55.018 C3H3O+ 1 55.0178 2.93
  56.0495 C3H6N+ 1 56.0495 0.9
  58.0651 C3H8N+ 1 58.0651 0.21
  65.0387 C5H5+ 1 65.0386 2.27
  67.0543 C5H7+ 1 67.0542 1.42
  70.0651 C4H8N+ 1 70.0651 -0.23
  72.0806 C4H10N+ 1 72.0808 -1.86
  74.0599 C3H8NO+ 1 74.06 -1.8
  77.0384 C6H5+ 1 77.0386 -2.07
  79.0542 C6H7+ 1 79.0542 0.15
  84.0806 C5H10N+ 1 84.0808 -1.64
  91.0542 C7H7+ 1 91.0542 0.03
  93.0699 C7H9+ 1 93.0699 0.72
  95.0491 C6H7O+ 1 95.0491 -0.21
  98.0966 C6H12N+ 1 98.0964 1.71
  100.1119 C6H14N+ 1 100.1121 -1.28
  102.0465 C8H6+ 1 102.0464 0.5
  103.0543 C8H7+ 1 103.0542 0.38
  105.0449 C6H5N2+ 1 105.0447 1.76
  105.0699 C8H9+ 1 105.0699 0.18
  107.0491 C7H7O+ 1 107.0491 -0.22
  107.0852 C8H11+ 1 107.0855 -2.65
  115.0541 C9H7+ 1 115.0542 -0.78
  116.0622 C9H8+ 1 116.0621 0.9
  116.1069 C6H14NO+ 1 116.107 -0.82
  117.0699 C9H9+ 1 117.0699 0.34
  119.0858 C9H11+ 1 119.0855 2.26
  121.0648 C8H9O+ 1 121.0648 0.02
  129.0698 C10H9+ 1 129.0699 -0.66
  131.0488 C9H7O+ 1 131.0491 -2.3
  131.0856 C10H11+ 1 131.0855 0.43
  133.0648 C9H9O+ 1 133.0648 -0.29
  141.07 C11H9+ 1 141.0699 0.98
  144.057 C10H8O+ 1 144.057 0.24
  148.0757 C9H10NO+ 1 148.0757 0.25
  149.071 C8H9N2O+ 1 149.0709 0.29
  151.0756 C9H11O2+ 1 151.0754 1.36
  159.0809 C11H11O+ 1 159.0804 2.74
  177.0905 C11H13O2+ 1 177.091 -2.83
  215.1258 C9H17N3O3+ 1 215.1264 -3.15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0386 6358.5 12
  55.018 8426.1 16
  56.0495 356209.8 676
  58.0651 88353.4 167
  65.0387 5702.4 10
  67.0543 4625.8 8
  70.0651 5802.4 11
  72.0806 239609.3 455
  74.0599 311410.7 591
  77.0384 32600.7 61
  79.0542 142489.4 270
  84.0806 23548.7 44
  91.0542 525753.2 999
  93.0699 78911.5 149
  95.0491 197792 375
  98.0966 69717.2 132
  100.1119 30494.3 57
  102.0465 4296.6 8
  103.0543 258580.4 491
  105.0449 66844.6 127
  105.0699 358914.7 681
  107.0491 28831.3 54
  107.0852 5810.7 11
  115.0541 80053.3 152
  116.0622 65142.8 123
  116.1069 55192.2 104
  117.0699 26485.2 50
  119.0858 9559.8 18
  121.0648 241047.7 458
  129.0698 44665.8 84
  131.0488 28779.3 54
  131.0856 76816.2 145
  133.0648 294261.2 559
  141.07 52506.2 99
  144.057 104334.7 198
  148.0757 46669.1 88
  149.071 126237.6 239
  151.0756 76563.7 145
  159.0809 77932.5 148
  177.0905 9711.3 18
  215.1258 4690.7 8
//

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