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MassBank Record: ET280106

MPL-dm; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

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

ACCESSION: ET280106
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0pbd-9600000000-9f621a60014892fe7058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.24
  53.0387 C4H5+ 1 53.0386 3.06
  55.0179 C3H3O+ 1 55.0178 1.68
  56.0495 C3H6N+ 1 56.0495 1.17
  58.0652 C3H8N+ 1 58.0651 0.48
  65.0385 C5H5+ 1 65.0386 -0.55
  67.0542 C5H7+ 1 67.0542 -0.74
  72.0807 C4H10N+ 1 72.0808 -1.54
  74.0599 C3H8NO+ 1 74.06 -1.6
  77.0385 C6H5+ 1 77.0386 -0.98
  79.0542 C6H7+ 1 79.0542 -0.91
  81.0334 C5H5O+ 1 81.0335 -0.76
  84.0809 C5H10N+ 1 84.0808 1.35
  91.0542 C7H7+ 1 91.0542 0.03
  93.0698 C7H9+ 1 93.0699 -0.51
  95.0491 C6H7O+ 1 95.0491 -0.05
  98.0964 C6H12N+ 1 98.0964 -0.16
  100.1122 C6H14N+ 1 100.1121 0.85
  102.0465 C8H6+ 1 102.0464 0.65
  103.0543 C8H7+ 1 103.0542 0.24
  105.0447 C6H5N2+ 1 105.0447 -0.42
  105.0699 C8H9+ 1 105.0699 0.1
  107.0491 C7H7O+ 1 107.0491 -0.15
  115.0541 C9H7+ 1 115.0542 -0.72
  116.062 C9H8+ 1 116.0621 -0.35
  116.1071 C6H14NO+ 1 116.107 1.02
  117.0696 C9H9+ 1 117.0699 -2.07
  119.0492 C8H7O+ 1 119.0491 0.53
  121.0648 C8H9O+ 1 121.0648 -0.17
  128.062 C10H8+ 1 128.0621 -0.56
  129.0697 C10H9+ 1 129.0699 -1.49
  131.0494 C9H7O+ 1 131.0491 2.12
  131.0599 C8H7N2+ 1 131.0604 -3.95
  131.0854 C10H11+ 1 131.0855 -1.09
  132.0568 C9H8O+ 1 132.057 -1
  133.0649 C9H9O+ 1 133.0648 0.52
  141.07 C11H9+ 1 141.0699 0.76
  144.0571 C10H8O+ 1 144.057 1.2
  147.0801 C10H11O+ 1 147.0804 -2.18
  148.0759 C9H10NO+ 1 148.0757 1.59
  149.0711 C8H9N2O+ 1 149.0709 1.21
  151.0755 C9H11O2+ 1 151.0754 0.96
  159.0802 C11H11O+ 1 159.0804 -1.77
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.0231 5577.9 8
  53.0387 8968.1 13
  55.0179 17531.3 26
  56.0495 299293.5 453
  58.0652 97497.6 147
  65.0385 26204.4 39
  67.0542 10933.6 16
  72.0807 108985.3 164
  74.0599 157852.7 238
  77.0385 71408.7 108
  79.0542 229768.3 347
  81.0334 8360.4 12
  84.0809 9403.7 14
  91.0542 659949.9 999
  93.0698 86666.7 131
  95.0491 432098.9 654
  98.0964 17858.4 27
  100.1122 8909.6 13
  102.0465 17354 26
  103.0543 378644.8 573
  105.0447 157607.7 238
  105.0699 238248.9 360
  107.0491 24695.8 37
  115.0541 127484.5 192
  116.062 84450.3 127
  116.1071 8209.2 12
  117.0696 26069.3 39
  119.0492 5554.7 8
  121.0648 127648.5 193
  128.062 22422.4 33
  129.0697 37020.4 56
  131.0494 22607.8 34
  131.0599 5708.9 8
  131.0854 19425.4 29
  132.0568 5050.6 7
  133.0649 88163.7 133
  141.07 24724 37
  144.0571 74158 112
  147.0801 5230 7
  148.0759 18707.3 28
  149.0711 62187.9 94
  151.0755 9921.9 15
  159.0802 6181.2 9
//

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