MassBank Record: KO003780

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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: KO003780
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$LINK: COMPTOX DTXSID9023465
CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N
CH$LINK: KEGG C07441
CH$LINK: NIKKAJI J8.601K
CH$LINK: PUBCHEM SID:9645

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

PK$SPLASH: splash10-052o-4900000000-5c34ff7c978e4b607f00
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  31.7 29703.0 1.0
  42.1 3292080.0 72.0
  43.0 44554.5 1.0
  43.8 178218.0 4.0
  44.8 549506.0 12.0
  46.1 222772.0 5.0
  54.9 44554.5 1.0
  55.9 74257.5 2.0
  57.2 1301980.0 28.0
  58.3 64356.5 1.0
  64.7 123762.0 3.0
  67.0 103960.0 2.0
  67.8 59406.0 1.0
  68.7 59406.0 1.0
  69.4 39604.0 1.0
  74.0 44554.5 1.0
  74.9 34653.5 1.0
  77.1 970298.0 21.0
  78.2 74257.5 2.0
  79.2 1272280.0 28.0
  80.0 207921.0 5.0
  81.1 5599020.0 122.0
  82.1 198020.0 4.0
  82.9 128713.0 3.0
  84.4 44554.5 1.0
  89.0 222772.0 5.0
  90.2 168317.0 4.0
  91.0 4.56634E7 999.0
  93.2 2400990.0 53.0
  94.1 1599010.0 35.0
  95.1 361386.0 8.0
  96.1 84158.5 2.0
  103.1 1856440.0 41.0
  105.1 831684.0 18.0
  106.2 628714.0 14.0
  107.1 1.25941E7 276.0
  108.2 2346540.0 51.0
  109.2 2.7802E7 608.0
  111.1 79208.0 2.0
  114.9 183168.0 4.0
  116.1 64356.5 1.0
  117.1 4415850.0 97.0
  118.1 4079210.0 89.0
  119.2 6391100.0 140.0
  120.0 1742580.0 38.0
  121.2 4881190.0 107.0
  122.3 608912.0 13.0
  123.4 84158.5 2.0
  130.0 292080.0 6.0
  130.9 168317.0 4.0
  131.9 1138620.0 25.0
  133.2 425743.0 9.0
  134.1 5222780.0 114.0
  135.1 2.9807E7 652.0
  136.0 237624.0 5.0
  146.2 44554.5 1.0
  147.9 237624.0 5.0
  149.2 396040.0 9.0
  150.3 1.78367E7 390.0
  169.5 19802.0 1.0
  184.9 14851.5 1.0
//