ACCESSION: MSBNK-LCSB-LU053602
RECORD_TITLE: 3-(Octyloxy)propan-1-amine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 8519
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8517
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 37791407.03125
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$SPLASH: splash10-0a4r-9400000000-d94d2668b7876b7016f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.02
  57.0699 C4H9+ 1 57.0699 0.01
  58.0651 C3H8N+ 1 58.0651 -0.31
  59.0491 C3H7O+ 1 59.0491 -0.24
  69.0698 C5H9+ 1 69.0699 -0.77
  71.0855 C5H11+ 1 71.0855 -0.69
  76.0757 C3H10NO+ 1 76.0757 -0.43
  111.1167 C8H15+ 1 111.1168 -1.38
  171.1743 C11H23O+ 1 171.1743 -0.34
  188.2009 C11H26NO+ 1 188.2009 -0.18
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0022 25452.1 2
  57.0699 580984.2 53
  58.0651 10915208 999
  59.0491 772413.8 70
  69.0698 64489 5
  71.0855 753039.9 68
  76.0757 1398684.5 128
  111.1167 54678.4 5
  171.1743 552019.9 50
  188.2009 7401599.5 677
//