ACCESSION: MSBNK-Eawag-EQ01087208
RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B .Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10872

CH$NAME: 4-Hydroxyamphetamine
CH$NAME: 4-(2-aminopropyl)phenol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO
CH$EXACT_MASS: 151.099714
CH$SMILES: CC(CC1=CC=C(C=C1)O)N
CH$IUPAC: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3
CH$LINK: CAS 103-86-6
CH$LINK: CHEBI 103855
CH$LINK: PUBCHEM CID:3651
CH$LINK: INCHIKEY GIKNHHRFLCDOEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3525

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-176
AC$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 1.579 min

MS$FOCUSED_ION: BASE_PEAK 135.0802
MS$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 3.15.1.1

PK$SPLASH: splash10-0a6s-9300000000-ffe62efdb5dd3fbd7400
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.16
  53.0386 C4H5+ 1 53.0386 -0.14
  55.0178 C3H3O+ 1 55.0178 0.11
  59.0492 C3H7O+ 1 59.0491 1.37
  63.0229 C5H3+ 1 63.0229 -0.55
  65.0386 C5H5+ 1 65.0386 0.1
  77.0386 C6H5+ 1 77.0386 -0.12
  79.0542 C6H7+ 1 79.0542 0.22
  81.0334 C5H5O+ 1 81.0335 -1.23
  89.0386 C7H5+ 1 89.0386 0.29
  91.0542 C7H7+ 1 91.0542 -0.17
  94.0413 C6H6O+ 1 94.0413 -0.67
  95.0491 C6H7O+ 1 95.0491 -0.24
  107.0491 C7H7O+ 1 107.0491 -0.33
  115.0542 C9H7+ 1 115.0542 -0.35
  119.0491 C8H7O+ 1 119.0491 -0.21
  120.0569 C8H8O+ 1 120.057 -0.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 2725786.2 197
  53.0386 4545527 328
  55.0178 3580368.2 258
  59.0492 159962.6 11
  63.0229 187267 13
  65.0386 1436158.5 103
  77.0386 5428301 392
  79.0542 4669885 337
  81.0334 671652.8 48
  89.0386 216681.3 15
  91.0542 3184085.5 230
  94.0413 517092.2 37
  95.0491 13817890 999
  107.0491 12828576 927
  115.0542 700994.1 50
  119.0491 960404.6 69
  120.0569 597544.4 43
//