ACCESSION: MSBNK-Eawag-EQ333902
RECORD_TITLE: Phenylephrine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3339

CH$NAME: Phenylephrine
CH$NAME: 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.09463
CH$SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O
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 1416-03-1
CH$LINK: KEGG C07441
CH$LINK: PUBCHEM CID:6041
CH$LINK: INCHIKEY SONNWYBIRXJNDC-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 5818
CH$LINK: COMPTOX DTXSID9023465

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 168.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0900000000-4fb67ae2344d097c3abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0699 C6H9+ 1 81.0699 0.53
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0698 C7H9+ 1 93.0699 -1.04
  107.0488 C7H7O+ 1 107.0491 -3.47
  109.0647 C7H9O+ 1 109.0648 -0.47
  117.0572 C8H7N+ 1 117.0573 -1.12
  119.049 C8H7O+ 1 119.0491 -0.77
  121.0647 C8H9O+ 1 121.0648 -0.59
  122.0965 C8H12N+ 1 122.0964 0.36
  132.0807 C9H10N+ 1 132.0808 -0.57
  135.0678 C8H9NO+ 1 135.0679 -0.71
  150.0915 C9H12NO+ 1 150.0913 0.73
  168.1018 C9H14NO2+ 1 168.1019 -0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0699 175743.8 1
  91.0541 2848269.5 19
  93.0698 154352 1
  107.0488 317825.9 2
  109.0647 4227504.5 28
  117.0572 209569.3 1
  119.049 3044039.2 20
  121.0647 1191778.2 8
  122.0965 258613.6 1
  132.0807 424973.8 2
  135.0678 2871156 19
  150.0915 148789728 999
  168.1018 4251222 28
//