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MassBank Record: ET280103

MPL-dm; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+

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

ACCESSION: ET280103
RECORD_TITLE: MPL-dm; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0kor-5910000000-0c4f736279e7aa3f5c52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  58.0652 C3H8N+ 1 58.0651 0.48
  60.0808 C3H10N+ 1 60.0808 1.12
  72.0806 C4H10N+ 1 72.0808 -1.75
  74.0599 C3H8NO+ 1 74.06 -1.8
  84.0812 C5H10N+ 1 84.0808 4.89
  86.0966 C5H12N+ 1 86.0964 1.53
  87.0439 C4H7O2+ 1 87.0441 -1.69
  91.0543 C7H7+ 1 91.0542 0.45
  93.0701 C7H9+ 1 93.0699 1.87
  95.0494 C6H7O+ 1 95.0491 2.28
  95.0854 C7H11+ 1 95.0855 -1.02
  98.0964 C6H12N+ 1 98.0964 -0.01
  100.1122 C6H14N+ 1 100.1121 1.08
  103.0544 C8H7+ 1 103.0542 2.01
  105.07 C8H9+ 1 105.0699 0.76
  107.0492 C7H7O+ 1 107.0491 0.77
  115.054 C9H7+ 1 115.0542 -1.98
  116.107 C6H14NO+ 1 116.107 -0.1
  117.0696 C9H9+ 1 117.0699 -2
  121.0648 C8H9O+ 1 121.0648 0.21
  129.0697 C10H9+ 1 129.0699 -1.72
  131.0492 C9H7O+ 1 131.0491 0.61
  131.0855 C10H11+ 1 131.0855 0.08
  133.0648 C9H9O+ 1 133.0648 -0.17
  135.0806 C9H11O+ 1 135.0804 0.99
  141.0698 C11H9+ 1 141.0699 -0.21
  144.0572 C10H8O+ 1 144.057 1.51
  147.0803 C10H11O+ 1 147.0804 -0.83
  148.0757 C9H10NO+ 1 148.0757 0.35
  149.0712 C8H9N2O+ 1 149.0709 2.03
  151.0753 C9H11O2+ 1 151.0754 -0.05
  159.0804 C11H11O+ 1 159.0804 -0.14
  165.091 C10H13O2+ 1 165.091 -0.16
  176.107 C11H14NO+ 1 176.107 0.23
  177.0909 C11H13O2+ 1 177.091 -0.5
  212.1282 C11H18NO3+ 1 212.1281 0.53
  218.153 C14H20NO+ 1 218.1539 -4.5
  236.165 C14H22NO2+ 1 236.1645 2.17
  254.1751 C14H24NO3+ 1 254.1751 0.23
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0495 277554.4 246
  58.0652 101603.6 90
  60.0808 6048 5
  72.0806 947447.6 840
  74.0599 690795.4 612
  84.0812 18410.6 16
  86.0966 24238.8 21
  87.0439 22530 19
  91.0543 52751 46
  93.0701 10556.4 9
  95.0494 8960.8 7
  95.0854 8737.8 7
  98.0964 735562.8 652
  100.1122 26646.1 23
  103.0544 6533.1 5
  105.07 63873.1 56
  107.0492 6488.9 5
  115.054 5048.4 4
  116.107 748176.8 663
  117.0696 9968.6 8
  121.0648 182891.8 162
  129.0697 33016.5 29
  131.0492 19496.5 17
  131.0855 163525.8 145
  133.0648 451672.7 400
  135.0806 23144.9 20
  141.0698 39151 34
  144.0572 55631.6 49
  147.0803 49513.9 43
  148.0757 96889.9 85
  149.0712 32776.8 29
  151.0753 422014.6 374
  159.0804 651582.2 577
  165.091 67721 60
  176.107 90631.8 80
  177.0909 1126205.9 999
  212.1282 225230.5 199
  218.153 9138 8
  236.165 30866.7 27
  254.1751 689308.3 611
//

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