ACCESSION: MSBNK-LCSB-LU057406
RECORD_TITLE: 4-Hexyloxyaniline; LC-ESI-QFT; MS2; CE: 90; 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 574
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 8248
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8247
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Hexyloxyaniline
CH$NAME: 4-hexoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H19NO
CH$EXACT_MASS: 193.1467
CH$SMILES: CCCCCCOC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
CH$LINK: CAS
39905-57-2
CH$LINK: PUBCHEM
CID:38360
CH$LINK: INCHIKEY
DJRKHTCUXRGYEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35159
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 15.896 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19991754.6875
MS$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$SPLASH: splash10-014i-9200000000-2da98b644f157a6c35a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.79
53.9975 C2NO+ 1 53.9974 0.71
55.0179 C3H3O+ 1 55.0178 0.39
55.0543 C4H7+ 1 55.0542 1.21
57.0699 C4H9+ 1 57.0699 0.01
65.0386 C5H5+ 1 65.0386 -0.26
67.0416 C4H5N+ 1 67.0417 -0.32
67.0542 C5H7+ 1 67.0542 -0.13
68.0495 C4H6N+ 1 68.0495 0.65
69.0335 C4H5O+ 1 69.0335 -0.32
79.0179 C5H3O+ 1 79.0178 0.96
80.0495 C5H6N+ 1 80.0495 -0.21
81.0573 C5H7N+ 1 81.0573 0.34
82.0651 C5H8N+ 1 82.0651 0.1
83.0492 C5H7O+ 1 83.0491 0.12
92.0495 C6H6N+ 1 92.0495 0.23
93.0336 C6H5O+ 1 93.0335 0.72
93.0573 C6H7N+ 1 93.0573 0.25
94.0413 C6H6O+ 1 94.0413 -0.15
95.0492 C6H7O+ 1 95.0491 0.83
107.0493 C7H7O+ 1 107.0491 1.57
108.0444 C6H6NO+ 1 108.0444 0.21
109.0523 C6H7NO+ 1 109.0522 0.87
110.0601 C6H8NO+ 1 110.06 0.41
124.0759 C7H10NO+ 1 124.0757 1.73
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 69466.5 11
53.0386 5825.8 1
53.9975 16509.3 2
55.0179 22963.9 3
55.0543 67204.8 11
57.0699 30033.4 5
65.0386 5791777 999
67.0416 221527.3 38
67.0542 100872.8 17
68.0495 11744.7 2
69.0335 11245.1 1
79.0179 6614.7 1
80.0495 221686.3 38
81.0573 187861 32
82.0651 538495.3 92
83.0492 39464.8 6
92.0495 1271587 219
93.0336 747302.4 128
93.0573 308450.1 53
94.0413 20407.7 3
95.0492 6922.8 1
107.0493 7906.7 1
108.0444 68623.1 11
109.0523 650218.1 112
110.0601 2040567.4 351
124.0759 19101.2 3
//
