ACCESSION: MSBNK-Eawag-EQ333904
RECORD_TITLE: Phenylephrine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0zg3-2900000000-a52b0d450061f2762c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.51
57.0573 C3H7N+ 1 57.0573 0.87
65.0385 C5H5+ 1 65.0386 -0.87
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.34
80.0495 C5H6N+ 1 80.0495 0.43
80.0621 C6H8+ 1 80.0621 0.6
81.0698 C6H9+ 1 81.0699 -0.45
82.0652 C5H8N+ 1 82.0651 0.91
89.0383 C7H5+ 1 89.0386 -2.66
91.0542 C7H7+ 1 91.0542 -0.73
93.0698 C7H9+ 1 93.0699 -0.82
94.0413 C6H6O+ 1 94.0413 -0.6
94.065 C6H8N+ 1 94.0651 -1.44
95.0491 C6H7O+ 1 95.0491 -0.75
103.0542 C8H7+ 1 103.0542 -0.36
105.0448 C6H5N2+ 1 105.0447 0.72
105.0698 C8H9+ 1 105.0699 -0.35
106.0652 C7H8N+ 1 106.0651 0.32
107.0491 C7H7O+ 1 107.0491 -0.39
107.0729 C7H9N+ 1 107.073 -0.1
108.057 C7H8O+ 1 108.057 0.03
108.0808 C7H10N+ 1 108.0808 0.04
109.0648 C7H9O+ 1 109.0648 -0.38
115.0542 C9H7+ 1 115.0542 -0.67
117.0572 C8H7N+ 1 117.0573 -1.03
118.0413 C8H6O+ 1 118.0413 -0.48
118.0651 C8H8N+ 1 118.0651 -0.56
119.0491 C8H7O+ 1 119.0491 -0.51
120.0444 C7H6NO+ 1 120.0444 0.08
121.0647 C8H9O+ 1 121.0648 -0.67
122.0599 C7H8NO+ 1 122.06 -1.48
122.0963 C8H12N+ 1 122.0964 -0.87
130.0651 C9H8N+ 1 130.0651 0.11
131.0729 C9H9N+ 1 131.073 -0.08
132.0807 C9H10N+ 1 132.0808 -0.42
133.0649 C9H9O+ 1 133.0648 0.52
133.0886 C9H11N+ 1 133.0886 -0.31
134.06 C8H8NO+ 1 134.06 -0.23
135.0678 C8H9NO+ 1 135.0679 -0.48
148.0755 C9H10NO+ 1 148.0757 -1.35
149.0835 C9H11NO+ 1 149.0835 -0.1
150.0913 C9H12NO+ 1 150.0913 0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
56.0496 147525.3 5
57.0573 770630.4 26
65.0385 301889.3 10
77.0385 186282.7 6
79.0542 496890.9 17
80.0495 47291.3 1
80.0621 30606.3 1
81.0698 2892039.2 99
82.0652 43152.6 1
89.0383 45013.6 1
91.0542 22469006 774
93.0698 1245821.6 42
94.0413 623760.4 21
94.065 125207.1 4
95.0491 460419.5 15
103.0542 689359.7 23
105.0448 172700.5 5
105.0698 454520.9 15
106.0652 245599.7 8
107.0491 3949428.8 136
107.0729 442115.4 15
108.057 662340.6 22
108.0808 264816.3 9
109.0648 17373308 598
115.0542 45508.3 1
117.0572 2110083.2 72
118.0413 382111.3 13
118.0651 1097727.2 37
119.0491 5744756.5 197
120.0444 511968 17
121.0647 3480431.5 119
122.0599 57829.2 1
122.0963 730003.6 25
130.0651 133751.9 4
131.0729 65120 2
132.0807 1386349 47
133.0649 46608.2 1
133.0886 229077.7 7
134.06 1886344.6 64
135.0678 20087772 692
148.0755 71721.5 2
149.0835 234324.3 8
150.0913 28993422 999
//
