ACCESSION: MSBNK-Eawag-EQ333504
RECORD_TITLE: Cathine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-b80b543c7e0ed64fbb8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  65.0386 C5H5+ 1 65.0386 -0.1
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0572 C6H7N+ 1 93.0573 -1.19
  93.0698 C7H9+ 1 93.0699 -0.39
  95.049 C6H7O+ 1 95.0491 -1.38
  104.0494 C7H6N+ 1 104.0495 -0.53
  105.0699 C8H9+ 1 105.0699 -0.25
  106.0651 C7H8N+ 1 106.0651 -0.52
  115.0542 C9H7+ 1 115.0542 -0.23
  116.0619 C9H8+ 1 116.0621 -1.05
  117.0698 C9H9+ 1 117.0699 -0.83
  118.0649 C8H8N+ 1 118.0651 -1.57
  119.0729 C8H9N+ 1 119.073 -0.76
  134.0964 C9H12N+ 1 134.0964 -0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 746922.4 16
  65.0386 106414 2
  79.0542 175429.4 3
  91.0542 5799021 128
  93.0572 91030.7 2
  93.0698 564910.6 12
  95.049 102624 2
  104.0494 107679.8 2
  105.0699 81046.6 1
  106.0651 426443.3 9
  115.0542 19107550 424
  116.0619 494600.4 10
  117.0698 44934604 999
  118.0649 294439.7 6
  119.0729 2455256.8 54
  134.0964 25139458 558
//