ACCESSION: MSBNK-Keio_Univ-KO003929
RECORD_TITLE: Propranolol; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P192

CH$NAME: Propranolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.15723
CH$SMILES: CC(C)NCC(O)COc(c1)c(c2)c(ccc2)cc1
CH$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: KEGG C07407
CH$LINK: NIKKAJI J6.653B
CH$LINK: PUBCHEM SID:9611
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023525

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 260
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0avi-5900000000-95293e6a5f843d0cc282
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  42.800 198020.0 11
  44.200 103960.5 6
  55.400 74257.5 4
  56.100 2871290.0 167
  57.100 84158.5 5
  58.100 2623765.0 152
  59.800 267327.0 16
  69.800 44554.5 3
  71.500 178218.0 10
  72.200 7970305.0 462
  74.000 8391097.5 487
  74.900 84158.5 5
  81.100 59406.0 3
  82.900 49505.0 3
  84.000 321782.5 19
  84.600 54455.5 3
  86.100 1247526.0 72
  88.700 64356.5 4
  89.800 138614.0 8
  90.200 94059.5 5
  95.200 39604.0 2
  98.100 7450502.5 432
  100.200 1613863.0 94
  100.800 24752.5 1
  101.900 178218.0 10
  108.900 29703.0 2
  112.900 59406.0 3
  114.200 39604.0 2
  115.200 79208.0 5
  116.200 17222789.5 999
  123.500 19802.0 1
  125.200 34653.5 2
  126.900 89109.0 5
  129.000 1272278.5 74
  132.000 178218.0 10
  140.000 49505.0 3
  141.200 1400991.5 81
  143.200 321782.5 19
  144.400 39604.0 2
  145.200 980199.0 57
  153.200 747525.5 43
  154.100 89109.0 5
  155.100 5361391.5 311
  157.100 7029710.0 408
  165.300 1970299.0 114
  167.200 64356.5 4
  168.200 371287.5 22
  169.300 79208.0 5
  171.200 272277.5 16
  180.900 54455.5 3
  182.100 113861.5 7
  183.100 8910900.0 517
  185.300 29703.0 2
  187.100 29703.0 2
  199.400 69307.0 4
  218.300 876238.5 51
  219.200 24752.5 1
  225.000 44554.5 3
  242.200 44554.5 3
  260.400 3678221.5 213
//