ACCESSION: MSBNK-Keio_Univ-KO003779
RECORD_TITLE: (R)-(-)-Phenylephrine; LC-ESI-QQ; MS2; CE:20 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 P059

CH$NAME: Phenylephrine
CH$NAME: (R)-(-)-Phenylephrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.09463
CH$SMILES: CNC[C@H](O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
CH$LINK: CAS 59-42-7
CH$LINK: KEGG C07441
CH$LINK: NIKKAJI J8.601K
CH$LINK: PUBCHEM SID:9645
CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID9023465

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-36b72327f64f1355a502
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.000 173267.5 1
  43.800 24752.5 1
  44.900 237624.0 1
  46.200 292079.5 1
  49.900 158416.0 1
  54.900 19802.0 1
  57.300 158416.0 1
  58.200 14851.5 1
  59.700 14851.5 1
  64.600 9901.0 1
  68.700 59406.0 1
  72.800 118812.0 1
  74.100 99010.0 1
  74.800 54455.5 1
  79.300 49505.0 1
  81.100 782179.0 4
  83.200 54455.5 1
  84.000 24752.5 1
  86.300 24752.5 1
  89.100 2470299.5 12
  91.000 13292092.5 62
  92.800 202970.5 1
  93.200 326733.0 2
  94.100 108911.0 1
  95.200 79208.0 1
  101.100 44554.5 1
  102.000 14851.5 1
  102.700 94059.5 1
  104.900 435644.0 2
  106.000 133663.5 1
  107.000 1173268.5 5
  108.100 386139.0 2
  109.100 22128735.0 103
  114.600 34653.5 1
  117.100 1183169.5 6
  117.800 292079.5 1
  119.100 11069318.0 52
  119.900 113861.5 1
  121.200 4549509.5 21
  122.300 851486.0 4
  123.400 222772.5 1
  129.900 89109.0 1
  131.100 59406.0 1
  131.800 1450496.5 7
  133.200 386139.0 2
  134.200 420792.5 2
  135.100 12361398.5 58
  136.000 326733.0 2
  148.300 113861.5 1
  150.200 214099224.0 999
  151.300 549505.5 3
  168.300 1698021.5 8
//