ACCESSION: MSBNK-Eawag-EQ333506
RECORD_TITLE: Cathine; LC-ESI-QFT; MS2; CE: 90; 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 3335
CH$NAME: Cathine
CH$NAME: (1S,2S)-2-amino-1-phenylpropan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13NO
CH$EXACT_MASS: 151.09971
CH$SMILES: C[C@@H]([C@H](C1=CC=CC=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1
CH$LINK: KEGG
D07627
CH$LINK: PUBCHEM
CID:441457
CH$LINK: INCHIKEY
DLNKOYKMWOXYQA-IONNQARKSA-N
CH$LINK: CHEMSPIDER
390189
CH$LINK: COMPTOX
DTXSID50889347
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 152.107
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: splash10-014i-3900000000-017b8a3d7e5380197d31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.61
65.0386 C5H5+ 1 65.0386 -0.25
77.0385 C6H5+ 1 77.0386 -0.6
78.0463 C6H6+ 1 78.0464 -1.05
79.0543 C6H7+ 1 79.0542 0.55
89.0384 C7H5+ 1 89.0386 -1.87
91.0542 C7H7+ 1 91.0542 -0.51
92.0618 C7H8+ 1 92.0621 -2.3
93.0571 C6H7N+ 1 93.0573 -1.62
93.07 C7H9+ 1 93.0699 1.22
94.065 C6H8N+ 1 94.0651 -1.55
95.0491 C6H7O+ 1 95.0491 -0.54
104.0495 C7H6N+ 1 104.0495 -0.05
105.0449 C6H5N2+ 1 105.0447 1.29
105.0699 C8H9+ 1 105.0699 0.51
106.0651 C7H8N+ 1 106.0651 -0.34
115.0542 C9H7+ 1 115.0542 -0.14
116.062 C9H8+ 1 116.0621 -0.79
117.0698 C9H9+ 1 117.0699 -0.91
118.065 C8H8N+ 1 118.0651 -1.23
119.0729 C8H9N+ 1 119.073 -0.68
133.0648 C9H9O+ 1 133.0648 -0.09
134.0964 C9H12N+ 1 134.0964 -0.42
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0495 506506.9 13
65.0386 642311.2 16
77.0385 171256.2 4
78.0463 47725 1
79.0543 366607.7 9
89.0384 151947.7 3
91.0542 26018758 674
92.0618 170974.6 4
93.0571 91455 2
93.07 201691.1 5
94.065 47340.8 1
95.0491 389827.8 10
104.0495 802965 20
105.0449 181976.6 4
105.0699 159915 4
106.0651 319136.5 8
115.0542 38542148 999
116.062 1637671.5 42
117.0698 14831012 384
118.065 3041765.8 78
119.0729 3629447.8 94
133.0648 113770 2
134.0964 1565275.8 40
//
