ACCESSION: MSBNK-Keio_Univ-KO009176
RECORD_TITLE: Phenoxybenzamine; LC-ESI-IT; MS2; m/z: 304; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P206

CH$NAME: Phenoxybenzamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₂ClNO
CH$EXACT_MASS: 303.139
CH$SMILES: CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
CH$LINK: KEGG C07436
CH$LINK: PUBCHEM SID:9640
CH$LINK: INCHIKEY QZVCTJOXCFMACW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023458

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-f84710badede2b0adff6
PK$ANNOTATION: m/z struct. num formula mass
  91.1 1 1 C7H7 91.05478
  120.1 1 1 C8H10N 120.08132
  212.1 0 1 C11H15ClNO 212.08422
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  84.1 8933.79 1
  90.2 3490.15 1
  91.1 892844.18 96
  92.1 159024.84 17
  93.5 839.23 1
  95.2 1516.73 1
  103.1 3879.05 1
  103.8 584.94 1
  105.1 16181.09 2
  106.0 2058.22 1
  107.1 130779.36 14
  115.1 1210.62 1
  116.0 1352.45 1
  116.9 1080.58 1
  118.0 36186.12 4
  119.1 70509.27 8
  120.1 9244944.18 999
  121.0 6066.19 1
  129.1 3113.51 1
  131.1 15278.43 2
  133.1 33097.86 4
  135.1 51359.44 6
  136.0 506.89 1
  147.1 21622.07 2
  149.1 4634.49 1
  155.2 536.23 1
  157.0 582.60 1
  159.2 490.67 1
  165.1 518.41 1
  170.0 2825.35 1
  178.1 82949.43 9
  181.9 530.97 1
  184.9 369.69 1
  196.1 723.63 1
  197.1 3557.88 1
  210.1 147802.88 16
  212.1 352072.25 38
  225.2 20570.13 2
  226.1 6988.99 1
  228.8 540.66 1
  231.2 666.90 1
  304.2 135437.26 15
//