ACCESSION: MSBNK-Eawag-EA017106
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-711c94a7c2e5c24e9e84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0807 C4H10N+ 1 72.0808 -0.5
  74.06 C3H8NO+ 1 74.06 -0.41
  84.0808 C5H10N+ 1 84.0808 -0.19
  98.0964 C6H12N+ 1 98.0964 -0.57
  100.112 C6H14N+ 1 100.1121 -0.26
  115.0542 C9H7+ 1 115.0542 -0.67
  116.1069 C6H14NO+ 1 116.107 -1.04
  117.07 C9H9+ 1 117.0699 1.22
  128.0618 C10H8+ 1 128.0621 -2.12
  129.0698 C10H9+ 1 129.0699 -0.9
  141.0696 C11H9+ 1 141.0699 -2.03
  143.0858 C11H11+ 1 143.0855 1.98
  144.0571 C10H8O+ 1 144.057 0.86
  145.0647 C10H9O+ 1 145.0648 -0.7
  153.0697 C12H9+ 1 153.0699 -1.22
  154.0774 C12H10+ 1 154.0777 -1.83
  155.0602 C10H7N2+ 1 155.0604 -1.19
  155.0855 C12H11+ 1 155.0855 -0.5
  157.0646 C11H9O+ 1 157.0648 -0.96
  165.0696 C13H9+ 1 165.0699 -1.43
  168.0567 C12H8O+ 1 168.057 -1.35
  183.0801 C13H11O+ 1 183.0804 -1.92
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0494 310132.6 492
  58.0651 249326.1 395
  72.0807 247760.4 393
  74.06 436038.1 692
  84.0808 38098.6 60
  98.0964 119530.1 189
  100.112 190403 302
  115.0542 94379.3 149
  116.1069 217859.5 345
  117.07 35988.8 57
  128.0618 64988.5 103
  129.0698 406907.6 645
  141.0696 65605.1 104
  143.0858 11512.2 18
  144.0571 18988.6 30
  145.0647 141489.4 224
  153.0697 176259.4 279
  154.0774 47431.4 75
  155.0602 206105.2 327
  155.0855 629263.9 999
  157.0646 341051.2 541
  165.0696 206735.5 328
  168.0567 63104.4 100
  183.0801 81777.1 129
//