ACCESSION: MSBNK-Eawag-EQ333903
RECORD_TITLE: Phenylephrine; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0udi-0900000000-113e95fddc78edd9df82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0573 C3H7N+ 1 57.0573 0.16
65.0385 C5H5+ 1 65.0386 -0.56
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 -0.21
91.0542 C7H7+ 1 91.0542 -0.51
93.0698 C7H9+ 1 93.0699 -1.04
94.0412 C6H6O+ 1 94.0413 -1.24
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.06
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.48
107.0729 C7H9N+ 1 107.073 -0.29
108.0569 C7H8O+ 1 108.057 -0.89
108.0807 C7H10N+ 1 108.0808 -0.61
109.0648 C7H9O+ 1 109.0648 -0.2
117.0572 C8H7N+ 1 117.0573 -0.86
118.0651 C8H8N+ 1 118.0651 0.04
119.0491 C8H7O+ 1 119.0491 -0.35
120.0443 C7H6NO+ 1 120.0444 -0.5
121.0647 C8H9O+ 1 121.0648 -0.42
122.0964 C8H12N+ 1 122.0964 -0.62
132.0808 C9H10N+ 1 132.0808 -0.12
133.0647 C9H9O+ 1 133.0648 -0.54
134.0599 C8H8NO+ 1 134.06 -0.67
135.0678 C8H9NO+ 1 135.0679 -0.48
149.0838 C9H11NO+ 1 149.0835 2.18
150.0914 C9H12NO+ 1 150.0913 0.6
168.1018 C9H14NO2+ 1 168.1019 -0.45
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0573 379444.3 4
65.0385 148682.4 1
79.0542 180437 1
81.0699 1100812.8 11
91.0542 12630297 134
93.0698 610277.6 6
94.0412 196235.1 2
95.0491 157637.7 1
103.0542 189933.5 2
105.0699 416246.2 4
107.0491 1162792.8 12
107.0729 124214.9 1
108.0569 173174.9 1
108.0807 229033.9 2
109.0648 15419824 163
117.0572 1147732.1 12
118.0651 273140.8 2
119.0491 7815289.5 82
120.0443 128894.3 1
121.0647 3826468 40
122.0964 765967.8 8
132.0808 1409250.6 14
133.0647 123415.5 1
134.0599 507902.8 5
135.0678 12298210 130
149.0838 140903.9 1
150.0914 94146120 999
168.1018 183063 1
//
