ACCESSION: MSBNK-Eawag-EQ01087206
RECORD_TITLE: 4-Hydroxyamphetamine; LC-ESI-QFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-7f6f21ae07023aeaca0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.42
  95.0491 C6H7O+ 1 95.0491 -0.24
  107.0491 C7H7O+ 1 107.0491 -0.54
  120.0568 C8H8O+ 1 120.057 -1.61
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  91.0543 990282.4 12
  95.0491 2254942.5 28
  107.0491 80185216 999
  120.0568 826388.4 10
//