ACCESSION: MSBNK-Eawag-EQ368407
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3684
CH$NAME: Norephedrine
CH$NAME: Phenylpropanolamine
CH$NAME: 2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO
CH$EXACT_MASS: 151.09971
CH$SMILES: CC(C(C1=CC=CC=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
CH$LINK: CAS
14838-15-4
CH$LINK: PUBCHEM
CID:4786
CH$LINK: INCHIKEY
DLNKOYKMWOXYQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4622
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014l-9800000000-0d32f9317da38a8a2b8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0228 C4H3+ 1 51.0229 -1.5
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 0.5
57.0573 C3H7N+ 1 57.0573 0.87
63.0228 C5H3+ 1 63.0229 -1.37
65.0386 C5H5+ 1 65.0386 0.67
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 -0.21
89.0386 C7H5+ 1 89.0386 0.26
91.0543 C7H7+ 1 91.0542 0.59
92.062 C7H8+ 1 92.0621 -0.45
93.0574 C6H7N+ 1 93.0573 1.28
93.07 C7H9+ 1 93.0699 0.89
95.0492 C6H7O+ 1 95.0491 0.83
102.0465 C8H6+ 1 102.0464 1.16
103.0542 C8H7+ 1 103.0542 -0.55
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.53
105.0698 C8H9+ 1 105.0699 -0.73
106.0653 C7H8N+ 1 106.0651 1.64
115.0543 C9H7+ 1 115.0542 0.72
116.0621 C9H8+ 1 116.0621 0.5
117.0574 C8H7N+ 1 117.0573 1.19
117.0699 C9H9+ 1 117.0699 0.37
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.83
134.0964 C9H12N+ 1 134.0964 -0.12
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 95483.6 1
51.0228 343376.9 4
53.0022 192358.6 2
53.0386 594130.2 8
56.0495 2282657.8 32
57.0335 203842.8 2
57.0573 418249.3 5
63.0228 417452.2 5
65.0386 7624213.5 108
77.0386 1335525.2 18
78.0464 346999.8 4
79.0542 583396.6 8
89.0386 1667016.2 23
91.0543 70309696 999
92.062 483500.2 6
93.0574 281400.3 3
93.07 87986.9 1
95.0492 1574217 22
102.0465 366104.2 5
103.0542 167726.5 2
104.0495 3396512.5 48
105.0448 905999.4 12
105.0698 342811.7 4
106.0653 301520.7 4
115.0543 60424928 858
116.0621 3462378.8 49
117.0574 412744.1 5
117.0699 4526675.5 64
118.0652 10002693 142
119.073 2777796.5 39
134.0964 177539.5 2
//
