ACCESSION: MSBNK-Eawag-EQ368406
RECORD_TITLE: Norephedrine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-014i-4900000000-ade04a79cac783fc74aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 0.86
57.0573 C3H7N+ 1 57.0573 -0.19
65.0386 C5H5+ 1 65.0386 0.05
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 0.17
89.0385 C7H5+ 1 89.0386 -0.75
91.0542 C7H7+ 1 91.0542 0.15
92.0621 C7H8+ 1 92.0621 0.42
93.0573 C6H7N+ 1 93.0573 -0.33
93.0699 C7H9+ 1 93.0699 0.57
95.0491 C6H7O+ 1 95.0491 -0.22
102.0465 C8H6+ 1 102.0464 0.77
104.0494 C7H6N+ 1 104.0495 -0.25
105.0449 C6H5N2+ 1 105.0447 1.57
105.0698 C8H9+ 1 105.0699 -0.44
106.0652 C7H8N+ 1 106.0651 0.23
115.0543 C9H7+ 1 115.0542 0.29
116.062 C9H8+ 1 116.0621 -0.01
117.0699 C9H9+ 1 117.0699 -0.23
118.0651 C8H8N+ 1 118.0651 -0.39
119.073 C8H9N+ 1 119.073 0.16
133.0649 C9H9O+ 1 133.0648 0.59
134.0964 C9H12N+ 1 134.0964 0.11
143.0605 C9H7N2+ 1 143.0604 0.53
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 207500.9 2
56.0495 7380676.5 82
57.0335 689839.4 7
57.0573 196246 2
65.0386 804986.6 8
77.0385 565435.4 6
79.0542 754331.4 8
89.0385 101321.2 1
91.0542 57281140 638
92.0621 198391 2
93.0573 196738.8 2
93.0699 874736.1 9
95.0491 636376.7 7
102.0465 97879.6 1
104.0494 1475422.2 16
105.0449 451455.8 5
105.0698 463412.7 5
106.0652 902316.8 10
115.0543 89559768 999
116.062 3483285.5 38
117.0699 40676460 453
118.0651 5747578 64
119.073 8114773 90
133.0649 187275.5 2
134.0964 4653480.5 51
143.0605 187537 2
//
