ACCESSION: MSBNK-Eawag-EQ333501
RECORD_TITLE: Cathine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-9328dcfcdf413ede75cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.08
  91.054 C7H7+ 1 91.0542 -2.38
  93.0699 C7H9+ 1 93.0699 0.04
  106.0652 C7H8N+ 1 106.0651 0.51
  115.0541 C9H7+ 1 115.0542 -0.93
  117.0698 C9H9+ 1 117.0699 -0.74
  119.0729 C8H9N+ 1 119.073 -0.26
  134.0964 C9H12N+ 1 134.0964 0.03
  152.1069 C9H14NO+ 1 152.107 -0.79
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0495 189493.1 1
  91.054 638389.6 6
  93.0699 222837.6 2
  106.0652 110750.7 1
  115.0541 1563071.4 15
  117.0698 17590788 170
  119.0729 397048.6 3
  134.0964 103315408 999
  152.1069 366827.8 3
//