ACCESSION: MSBNK-Eawag-EA017107
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 171

CH$NAME: Propranolol
CH$NAME: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS 525-66-6
CH$LINK: CHEBI 8499
CH$LINK: KEGG C07407
CH$LINK: PUBCHEM CID:4946
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4777
CH$LINK: COMPTOX DTXSID6023525

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 260.165
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a6r-3900000000-54967b29c739db5eb0d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.27
  72.0808 C4H10N+ 1 72.0808 0.2
  74.0601 C3H8NO+ 1 74.06 0.13
  77.0383 C6H5+ 1 77.0386 -3.07
  84.0808 C5H10N+ 1 84.0808 0.05
  98.0964 C6H12N+ 1 98.0964 -0.16
  100.112 C6H14N+ 1 100.1121 -0.46
  103.0545 C8H7+ 1 103.0542 2.56
  115.0542 C9H7+ 1 115.0542 0.03
  116.1068 C6H14NO+ 1 116.107 -2.07
  117.0699 C9H9+ 1 117.0699 0.11
  127.0543 C10H7+ 1 127.0542 0.34
  128.062 C10H8+ 1 128.0621 -0.17
  129.0698 C10H9+ 1 129.0699 -0.28
  141.0701 C11H9+ 1 141.0699 1.23
  144.0564 C10H8O+ 1 144.057 -3.93
  145.0646 C10H9O+ 1 145.0648 -1.18
  153.0698 C12H9+ 1 153.0699 -0.57
  154.0776 C12H10+ 1 154.0777 -0.92
  155.0603 C10H7N2+ 1 155.0604 -0.61
  155.0855 C12H11+ 1 155.0855 0.09
  157.0645 C11H9O+ 1 157.0648 -1.85
  165.0698 C13H9+ 1 165.0699 -0.34
  168.057 C12H8O+ 1 168.057 -0.04
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0494 263226.6 552
  58.0651 192484.8 404
  72.0808 134952.1 283
  74.0601 276153.1 579
  77.0383 12750.6 26
  84.0808 46172.2 96
  98.0964 24404 51
  100.112 130890.8 274
  103.0545 26210.2 55
  115.0542 179554.6 376
  116.1068 41484.5 87
  117.0699 55257.1 115
  127.0543 36990.9 77
  128.062 240137.3 504
  129.0698 442520.3 928
  141.0701 47261.1 99
  144.0564 20915.7 43
  145.0646 84550.1 177
  153.0698 224169.7 470
  154.0776 107627.3 225
  155.0603 475904.8 999
  155.0855 249418.7 523
  157.0645 105648.4 221
  165.0698 171385 359
  168.057 63928.9 134
//