MassBank Record: KO001648

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(R)-(-)-Phenylephrine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001648
RECORD_TITLE: (R)-(-)-Phenylephrine; 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 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 30 V

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

PK$SPLASH: splash10-00di-2900000000-34ccc7192518d4c14210
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  41.300 44554.5 2
  43.200 108911.0 6
  45.700 19802.0 1
  54.500 19802.0 1
  64.800 128713.0 7
  66.700 44554.5 2
  74.700 49505.0 3
  77.100 247525.0 13
  78.900 69307.0 4
  80.000 79208.0 4
  81.000 138614.0 7
  88.100 94059.5 5
  91.300 44554.5 2
  93.000 6188125.0 323
  95.000 1351486.5 71
  96.100 103960.5 5
  97.700 19802.0 1
  105.200 683169.0 36
  105.900 346535.0 18
  107.600 49505.0 3
  108.400 29703.0 2
  118.800 24752.5 1
  119.400 44554.5 2
  121.200 19128732.0 999
  121.900 3351488.5 175
  123.000 1559407.5 81
  131.700 301980.5 16
  132.500 74257.5 4
  133.200 54455.5 3
  136.100 84158.5 4
  138.100 54455.5 3
  148.200 74257.5 4
  150.000 29703.0 2
  164.500 34653.5 2
  166.200 386139.0 20
//