ACCESSION: MSBNK-LCSB-LU053604
RECORD_TITLE: 3-(Octyloxy)propan-1-amine; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 536
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8479
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8477

CH$NAME: 3-(Octyloxy)propan-1-amine
CH$NAME: 3-octoxypropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₅NO
CH$EXACT_MASS: 187.1936
CH$SMILES: CCCCCCCCOCCCN
CH$IUPAC: InChI=1S/C11H25NO/c1-2-3-4-5-6-7-10-13-11-8-9-12/h2-12H2,1H3
CH$LINK: CAS 16208-14-3
CH$LINK: PUBCHEM CID:85192
CH$LINK: INCHIKEY RDCAZFAKCIEASQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 76827

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.264 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 188.2009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35137130.375
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 2.99.2

PK$SPLASH: splash10-0a4i-9000000000-0e5ded96d2c6dccf4c4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.66
  53.9975 C2NO+ 1 53.9974 0.78
  55.0543 C4H7+ 1 55.0542 1.28
  57.0699 C4H9+ 1 57.0699 0.74
  58.0651 C3H8N+ 1 58.0651 0.21
  59.0492 C3H7O+ 1 59.0491 0.21
  69.0698 C5H9+ 1 69.0699 -0.44
  71.0855 C5H11+ 1 71.0855 0.06
  76.0757 C3H10NO+ 1 76.0757 -0.13
  188.2013 C11H26NO+ 1 188.2009 2.33
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0022 124109.2 14
  53.9975 22386.9 2
  55.0543 23412.7 2
  57.0699 1341150.6 155
  58.0651 8611688 999
  59.0492 335359.4 38
  69.0698 78688.9 9
  71.0855 794078.7 92
  76.0757 405015.9 46
  188.2013 23213.5 2
//