ACCESSION: EA017107
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4777
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.64
  58.0651 1 C3H8N+ 58.0651 -0.27
  72.0808 1 C4H10N+ 72.0808 0.2
  74.0601 1 C3H8NO+ 74.06 0.13
  77.0383 1 C6H5+ 77.0386 -3.07
  84.0808 1 C5H10N+ 84.0808 0.05
  98.0964 1 C6H12N+ 98.0964 -0.16
  100.112 1 C6H14N+ 100.1121 -0.46
  103.0545 1 C8H7+ 103.0542 2.56
  115.0542 1 C9H7+ 115.0542 0.03
  116.1068 1 C6H14NO+ 116.107 -2.07
  117.0699 1 C9H9+ 117.0699 0.11
  127.0543 1 C10H7+ 127.0542 0.34
  128.062 1 C10H8+ 128.0621 -0.17
  129.0698 1 C10H9+ 129.0699 -0.28
  141.0701 1 C11H9+ 141.0699 1.23
  144.0564 1 C10H8O+ 144.057 -3.93
  145.0646 1 C10H9O+ 145.0648 -1.18
  153.0698 1 C12H9+ 153.0699 -0.57
  154.0776 1 C12H10+ 154.0777 -0.92
  155.0603 1 C10H7N2+ 155.0604 -0.61
  155.0855 1 C12H11+ 155.0855 0.09
  157.0645 1 C11H9O+ 157.0648 -1.85
  165.0698 1 C13H9+ 165.0699 -0.34
  168.057 1 C12H8O+ 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
