MassBank Record: MSBNK-LCSB-LU053603
ACCESSION: MSBNK-LCSB-LU053603
RECORD_TITLE: 3-(Octyloxy)propan-1-amine; LC-ESI-QFT; MS2; CE: 45; 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 8518
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8516
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 40065919.125
MS$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$SPLASH: splash10-0a4i-9000000000-2fbdfd83abb76214a17f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.02
55.0542 C4H7+ 1 55.0542 -0.87
57.0699 C4H9+ 1 57.0699 0.27
58.0651 C3H8N+ 1 58.0651 -0.31
59.0491 C3H7O+ 1 59.0491 -0.18
69.0698 C5H9+ 1 69.0699 -0.66
71.0855 C5H11+ 1 71.0855 -0.58
76.0757 C3H10NO+ 1 76.0757 -0.53
111.1169 C8H15+ 1 111.1168 0.55
171.1744 C11H23O+ 1 171.1743 0.46
188.2009 C11H26NO+ 1 188.2009 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
53.0022 62110.3 4
55.0542 20760.5 1
57.0699 1390602.5 106
58.0651 13059712 999
59.0491 786283.9 60
69.0698 114842.5 8
71.0855 1357595.1 103
76.0757 1117115.8 85
111.1169 23323.3 1
171.1744 66331.3 5
188.2009 598548.5 45
//