ACCESSION: MSBNK-Eawag-EQ333906
RECORD_TITLE: Phenylephrine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-052f-6900000000-93a02b958e60eadd5bfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.52
  56.0495 C3H6N+ 1 56.0495 1.15
  57.0573 C3H7N+ 1 57.0573 0.87
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 0.13
  67.0417 C4H5N+ 1 67.0417 0.89
  67.0542 C5H7+ 1 67.0542 0.35
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0495 C5H6N+ 1 80.0495 0.18
  80.062 C6H8+ 1 80.0621 -0.52
  81.0699 C6H9+ 1 81.0699 -0.21
  82.065 C5H8N+ 1 82.0651 -1.65
  89.0385 C7H5+ 1 89.0386 -0.97
  90.0464 C7H6+ 1 90.0464 -0.13
  91.0542 C7H7+ 1 91.0542 -0.51
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0698 C7H9+ 1 93.0699 -1.15
  94.0413 C6H6O+ 1 94.0413 -0.49
  94.065 C6H8N+ 1 94.0651 -0.8
  95.0491 C6H7O+ 1 95.0491 -0.54
  102.0465 C8H6+ 1 102.0464 0.87
  103.0542 C8H7+ 1 103.0542 0.03
  104.062 C8H8+ 1 104.0621 -0.5
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.0699 C8H9+ 1 105.0699 -0.06
  106.0652 C7H8N+ 1 106.0651 0.23
  107.0491 C7H7O+ 1 107.0491 -0.01
  107.0729 C7H9N+ 1 107.073 -0.47
  108.057 C7H8O+ 1 108.057 -0.15
  108.0807 C7H10N+ 1 108.0808 -0.7
  109.0648 C7H9O+ 1 109.0648 -0.2
  110.0599 C6H8NO+ 1 110.06 -1.46
  111.044 C6H7O2+ 1 111.0441 -0.41
  115.0542 C9H7+ 1 115.0542 -0.67
  116.0494 C8H6N+ 1 116.0495 -0.48
  117.0572 C8H7N+ 1 117.0573 -0.52
  118.0412 C8H6O+ 1 118.0413 -0.73
  118.0651 C8H8N+ 1 118.0651 -0.56
  119.0491 C8H7O+ 1 119.0491 -0.01
  119.0603 C7H7N2+ 1 119.0604 -0.46
  120.0443 C7H6NO+ 1 120.0444 -0.42
  120.0569 C8H8O+ 1 120.057 -0.72
  121.0396 C6H5N2O+ 1 121.0396 -0.41
  121.0647 C8H9O+ 1 121.0648 -0.42
  122.0963 C8H12N+ 1 122.0964 -0.78
  130.0651 C9H8N+ 1 130.0651 -0.35
  131.0728 C9H9N+ 1 131.073 -0.84
  132.0808 C9H10N+ 1 132.0808 -0.12
  133.0523 C8H7NO+ 1 133.0522 0.56
  133.0883 C9H11N+ 1 133.0886 -2.03
  134.06 C8H8NO+ 1 134.06 -0.15
  135.0678 C8H9NO+ 1 135.0679 -0.34
  144.0557 C8H6N3+ 1 144.0556 0.67
  148.0757 C9H10NO+ 1 148.0757 -0.14
  149.0835 C9H11NO+ 1 149.0835 0.1
  150.0914 C9H12NO+ 1 150.0913 0.53
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  53.0387 42086.1 1
  56.0495 401824.8 18
  57.0573 845810.9 39
  65.0386 2382883.2 109
  66.0464 188017.9 8
  67.0417 165977.2 7
  67.0542 131532 6
  77.0385 584068.1 26
  79.0542 2678586.8 123
  80.0495 374146.9 17
  80.062 292369.5 13
  81.0699 3108783.8 143
  82.065 55855.9 2
  89.0385 165638.7 7
  90.0464 627298.3 28
  91.0542 21663386 999
  92.0495 307841.7 14
  93.0698 599511.4 27
  94.0413 3026596.2 139
  94.065 171297.3 7
  95.0491 2056604.5 94
  102.0465 59283.8 2
  103.0542 1238136.6 57
  104.062 31865.5 1
  105.0448 924832.7 42
  105.0699 226641.9 10
  106.0652 1534879 70
  107.0491 12567010 579
  107.0729 707978.9 32
  108.057 2535928.2 116
  108.0807 180002.9 8
  109.0648 5099559 235
  110.0599 272096.5 12
  111.044 212108.4 9
  115.0542 46389.4 2
  116.0494 52136.9 2
  117.0572 2256232.5 104
  118.0412 980561.4 45
  118.0651 3287813.2 151
  119.0491 656704.9 30
  119.0603 196246.2 9
  120.0443 2709147 124
  120.0569 163235.6 7
  121.0396 190199.2 8
  121.0647 657129.6 30
  122.0963 47870.6 2
  130.0651 222338.1 10
  131.0728 121321.8 5
  132.0808 465070.4 21
  133.0523 147843.7 6
  133.0883 228890.9 10
  134.06 8164967.5 376
  135.0678 9871310 455
  144.0557 43381.9 2
  148.0757 228816.7 10
  149.0835 343482 15
  150.0914 969820.4 44
//