ACCESSION: MSBNK-LCSB-LU121204
RECORD_TITLE: Laurocapram; LC-ESI-QFT; MS2; CE: 60; 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 1212
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 11073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11072
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Laurocapram
CH$NAME: 1-dodecylazepan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₅NO
CH$EXACT_MASS: 281.2719
CH$SMILES: CCCCCCCCCCCCN1CCCCCC1=O
CH$IUPAC: InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
CH$LINK: CAS 59227-89-3
CH$LINK: KEGG D04678
CH$LINK: PUBCHEM CID:42981
CH$LINK: INCHIKEY AXTGDCSMTYGJND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39176

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 21.255 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64236902.78125
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$SPLASH: splash10-03di-9610000000-7398d389c9025a308b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.7
  53.0386 C4H5+ 1 53.0386 0.69
  53.9975 C2NO+ 1 53.9974 0.63
  54.0338 C3H4N+ 1 54.0338 0.27
  55.0178 C3H3O+ 1 55.0178 -0.09
  55.0543 C4H7+ 1 55.0542 0.59
  56.0495 C3H6N+ 1 56.0495 0.47
  57.0699 C4H9+ 1 57.0699 0.32
  58.065 C3H8N+ 1 58.0651 -2.41
  67.0542 C5H7+ 1 67.0542 -0.04
  68.0495 C4H6N+ 1 68.0495 0.32
  69.0699 C5H9+ 1 69.0699 0.04
  70.0652 C4H8N+ 1 70.0651 0.35
  71.0491 C4H7O+ 1 71.0491 -0.1
  71.0855 C5H11+ 1 71.0855 -0.01
  72.0444 C3H6NO+ 1 72.0444 -0.49
  72.0808 C4H10N+ 1 72.0808 -0.07
  77.0384 C6H5+ 1 77.0386 -1.81
  79.0542 C6H7+ 1 79.0542 0.1
  81.0573 C5H7N+ 1 81.0573 -0.02
  81.0699 C6H9+ 1 81.0699 0.13
  83.0856 C6H11+ 1 83.0855 1.4
  84.0808 C5H10N+ 1 84.0808 0.44
  85.0649 C5H9O+ 1 85.0648 0.99
  85.1012 C6H13+ 1 85.1012 -0.01
  86.0965 C5H12N+ 1 86.0964 0.31
  94.065 C6H8N+ 1 94.0651 -1.12
  95.0492 C6H7O+ 1 95.0491 0.75
  96.0808 C6H10N+ 1 96.0808 0.16
  97.0649 C6H9O+ 1 97.0648 0.64
  98.0964 C6H12N+ 1 98.0964 -0.01
  99.0807 C6H11O+ 1 99.0804 2.47
  110.0964 C7H12N+ 1 110.0964 -0.35
  114.0914 C6H12NO+ 1 114.0913 0.43
  126.0911 C7H12NO+ 1 126.0913 -2.05
  128.107 C7H14NO+ 1 128.107 0.05
  142.1226 C8H16NO+ 1 142.1226 -0.21
  156.1383 C9H18NO+ 1 156.1383 -0.13
  170.1537 C10H20NO+ 1 170.1539 -1.41
  184.2062 C12H26N+ 1 184.206 1.01
  186.2217 C12H28N+ 1 186.2216 0.62
  240.2696 C16H34N+ 1 240.2686 4.22
  254.2844 C17H36N+ 1 254.2842 0.75
  264.2686 C18H34N+ 1 264.2686 0.1
  280.2629 C18H34NO+ 1 280.2635 -2.11
  282.2792 C18H36NO+ 1 282.2791 0.31
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0022 281685.1 23
  53.0386 35049.3 2
  53.9975 28718.5 2
  54.0338 29241.3 2
  55.0178 124858.1 10
  55.0543 291317.2 24
  56.0495 26028.1 2
  57.0699 3281701.5 279
  58.065 22426.3 1
  67.0542 294462.9 25
  68.0495 350778.8 29
  69.0699 2931041 249
  70.0652 82843.9 7
  71.0491 107704.3 9
  71.0855 1315013 111
  72.0444 19643.9 1
  72.0808 234037.8 19
  77.0384 12584.2 1
  79.0542 3476929.5 295
  81.0573 61515 5
  81.0699 190894.9 16
  83.0856 45831 3
  84.0808 116616.9 9
  85.0649 40485.2 3
  85.1012 274696.8 23
  86.0965 198822.6 16
  94.065 22239.4 1
  95.0492 101120.8 8
  96.0808 2921259.5 248
  97.0649 689078.6 58
  98.0964 282754.7 24
  99.0807 13557.9 1
  110.0964 49840.1 4
  114.0914 11741551 999
  126.0911 63647.7 5
  128.107 195781.5 16
  142.1226 103869.9 8
  156.1383 92686.9 7
  170.1537 21238 1
  184.2062 89390.2 7
  186.2217 27212.4 2
  240.2696 22355.8 1
  254.2844 45586.2 3
  264.2686 99260.2 8
  280.2629 13716 1
  282.2792 2757679 234
//