ACCESSION: MSBNK-Eawag-EQ333905
RECORD_TITLE: Phenylephrine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-052o-4900000000-1919f188c550710ea860
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.52
56.0496 C3H6N+ 1 56.0495 2.22
57.0574 C3H7N+ 1 57.0573 1.22
65.0386 C5H5+ 1 65.0386 -0.1
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 1.04
67.0543 C5H7+ 1 67.0542 0.65
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.05
81.0699 C6H9+ 1 81.0699 0.04
82.0652 C5H8N+ 1 82.0651 0.54
84.0444 C4H6NO+ 1 84.0444 -0.12
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 1.43
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.82
93.0698 C7H9+ 1 93.0699 -0.72
94.0413 C6H6O+ 1 94.0413 -0.39
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
103.0543 C8H7+ 1 103.0542 0.32
105.0448 C6H5N2+ 1 105.0447 0.34
105.0698 C8H9+ 1 105.0699 -0.44
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.27
107.073 C7H9N+ 1 107.073 0.46
108.057 C7H8O+ 1 108.057 0.03
108.0808 C7H10N+ 1 108.0808 0.04
109.0648 C7H9O+ 1 109.0648 0.08
110.06 C6H8NO+ 1 110.06 -0.64
111.044 C6H7O2+ 1 111.0441 -0.59
115.0544 C9H7+ 1 115.0542 1.25
117.0573 C8H7N+ 1 117.0573 -0.35
118.0413 C8H6O+ 1 118.0413 -0.39
118.0651 C8H8N+ 1 118.0651 -0.39
119.0491 C8H7O+ 1 119.0491 0.07
119.0603 C7H7N2+ 1 119.0604 -0.29
120.0444 C7H6NO+ 1 120.0444 -0.09
120.057 C8H8O+ 1 120.057 0.03
120.0809 C8H10N+ 1 120.0808 1.2
121.0396 C6H5N2O+ 1 121.0396 -0.49
121.0648 C8H9O+ 1 121.0648 -0.34
122.0963 C8H12N+ 1 122.0964 -1.28
130.0653 C9H8N+ 1 130.0651 1.26
131.0732 C9H9N+ 1 131.073 1.9
132.0808 C9H10N+ 1 132.0808 0.34
133.0523 C8H7NO+ 1 133.0522 0.34
133.0886 C9H11N+ 1 133.0886 -0.23
134.06 C8H8NO+ 1 134.06 0
135.0678 C8H9NO+ 1 135.0679 -0.11
148.0755 C9H10NO+ 1 148.0757 -0.95
149.0837 C9H11NO+ 1 149.0835 0.9
150.0914 C9H12NO+ 1 150.0913 0.33
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0387 28704.4 1
56.0496 293174.9 12
57.0574 952871.9 40
65.0386 906637.2 38
66.0464 52380.4 2
67.0417 42219.3 1
67.0543 37512.1 1
77.0385 337403.5 14
79.0542 1573013.9 66
80.0495 269769.1 11
81.0699 3512953.8 148
82.0652 58532 2
84.0444 41813.5 1
89.0386 47375.8 2
90.0465 229260.7 9
91.0542 23574564 999
92.0494 61087.5 2
93.0698 1186997.1 50
94.0413 1639736 69
94.0651 175001.7 7
95.0491 1048570.1 44
103.0543 1353558.5 57
105.0448 346796.9 14
105.0698 399674.1 16
106.0652 662282.5 28
107.0492 8676372 367
107.073 622359.6 26
108.057 1631656.4 69
108.0808 166792.2 7
109.0648 11006506 466
110.06 39311.4 1
111.044 73239 3
115.0544 45698.8 1
117.0573 2249601.5 95
118.0413 719593.5 30
118.0651 2268007.8 96
119.0491 2198588.2 93
119.0603 249291.6 10
120.0444 1492337.1 63
120.057 117755.9 4
120.0809 121178.1 5
121.0396 121646.4 5
121.0648 2193863.8 92
122.0963 362293.1 15
130.0653 143670.2 6
131.0732 54504.5 2
132.0808 699835.6 29
133.0523 63581.7 2
133.0886 239144.1 10
134.06 5705813.5 241
135.0678 16751734 709
148.0755 238162.3 10
149.0837 357929 15
150.0914 5753016 243
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