ACCESSION: MSBNK-Eawag-EQ333505
RECORD_TITLE: Cathine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1900000000-e2778a810136c5c41a2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
65.0385 C5H5+ 1 65.0386 -1.33
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 0.3
89.0383 C7H5+ 1 89.0386 -3.44
91.0542 C7H7+ 1 91.0542 -0.51
92.0619 C7H8+ 1 92.0621 -1.21
93.0573 C6H7N+ 1 93.0573 -0.33
93.0698 C7H9+ 1 93.0699 -0.5
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 -0.22
104.0495 C7H6N+ 1 104.0495 -0.15
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 0.13
106.0651 C7H8N+ 1 106.0651 -0.34
115.0542 C9H7+ 1 115.0542 -0.23
116.062 C9H8+ 1 116.0621 -0.62
117.0698 C9H9+ 1 117.0699 -0.83
118.065 C8H8N+ 1 118.0651 -1.15
119.0729 C8H9N+ 1 119.073 -0.68
133.0648 C9H9O+ 1 133.0648 -0.09
134.0964 C9H12N+ 1 134.0964 -0.42
143.0606 C9H7N2+ 1 143.0604 1.3
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0495 693256.9 21
65.0385 250292 7
77.0384 84379.3 2
79.0542 208432.1 6
89.0383 39360 1
91.0542 14869086 461
92.0619 42274 1
93.0573 42085.6 1
93.0698 365205.1 11
94.0651 37387.9 1
95.0491 174734.8 5
104.0495 263195.4 8
105.0447 53996.7 1
105.0699 156773 4
106.0651 372809.1 11
115.0542 32215632 999
116.062 1071631.2 33
117.0698 30010674 930
118.065 1269832.6 39
119.0729 3816293.2 118
133.0648 48725.7 1
134.0964 6834647.5 211
143.0606 45854.9 1
//
