ACCESSION: MSBNK-Eawag-EQ01087207
RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-5900000000-11de1d26b64a5d73ed6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.37
  55.0179 C3H3O+ 1 55.0178 0.53
  65.0386 C5H5+ 1 65.0386 0.56
  77.0385 C6H5+ 1 77.0386 -0.42
  79.0542 C6H7+ 1 79.0542 0.02
  91.0542 C7H7+ 1 91.0542 -0.42
  95.0491 C6H7O+ 1 95.0491 0
  107.0491 C7H7O+ 1 107.0491 -0.33
  115.0543 C9H7+ 1 115.0542 0.65
  119.0492 C8H7O+ 1 119.0491 0.69
  120.0569 C8H8O+ 1 120.057 -0.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0386 2204192.2 63
  55.0179 1329090.2 38
  65.0386 431002.1 12
  77.0385 2332174.8 67
  79.0542 6289463 180
  91.0542 1729335.5 49
  95.0491 7789401 223
  107.0491 34766184 999
  115.0543 858695 24
  119.0492 375590.9 10
  120.0569 1230564.6 35
//