ACCESSION: MSBNK-Keio_Univ-KO001647
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0900000000-15132688bbc7ac0be42f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.300 24752.5 1
  72.100 34653.5 2
  77.200 44554.5 2
  80.200 34653.5 2
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  95.000 1405942.0 72
  96.300 212871.5 11
  96.700 54455.5 3
  98.100 24752.5 1
  104.900 792080.0 40
  106.900 94059.5 5
  109.000 69307.0 4
  112.100 29703.0 2
  119.500 138614.0 7
  121.000 9168326.0 467
  122.200 19594079.0 999
  123.100 11618823.5 592
  124.000 74257.5 4
  128.100 24752.5 1
  130.300 49505.0 3
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  133.200 202970.5 10
  134.700 44554.5 2
  135.100 64356.5 3
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  138.800 9901.0 1
  145.900 9901.0 1
  148.000 435644.0 22
  150.200 84158.5 4
  151.100 217822.0 11
  164.100 123762.5 6
  166.300 18366355.0 936
//