ACCESSION: MSBNK-LCSB-LU121205
RECORD_TITLE: Laurocapram; LC-ESI-QFT; MS2; CE: 75; 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 11056
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11055
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 56034001.03125
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$SPLASH: splash10-092a-9200000000-243336d14461ce0e53c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.42
  53.0386 C4H5+ 1 53.0386 0.26
  53.9975 C2NO+ 1 53.9974 1.2
  54.01 C3H2O+ 1 54.01 0.58
  54.0338 C3H4N+ 1 54.0338 0.27
  55.0179 C3H3O+ 1 55.0178 0.26
  55.0542 C4H7+ 1 55.0542 0.25
  56.0494 C3H6N+ 1 56.0495 -0.69
  57.0699 C4H9+ 1 57.0699 0.12
  58.0652 C3H8N+ 1 58.0651 0.74
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 -0.38
  68.0495 C4H6N+ 1 68.0495 -0.02
  69.0699 C5H9+ 1 69.0699 -0.07
  70.0651 C4H8N+ 1 70.0651 -0.41
  71.0491 C4H7O+ 1 71.0491 -0.21
  71.0855 C5H11+ 1 71.0855 -0.33
  72.0443 C3H6NO+ 1 72.0444 -0.7
  72.0808 C4H10N+ 1 72.0808 -0.18
  77.0384 C6H5+ 1 77.0386 -2.7
  79.0542 C6H7+ 1 79.0542 -0.09
  80.0494 C5H6N+ 1 80.0495 -0.83
  81.0573 C5H7N+ 1 81.0573 -0.21
  81.07 C6H9+ 1 81.0699 0.98
  83.0854 C6H11+ 1 83.0855 -0.99
  84.0808 C5H10N+ 1 84.0808 -0.29
  85.0648 C5H9O+ 1 85.0648 0.36
  85.1013 C6H13+ 1 85.1012 0.98
  86.0964 C5H12N+ 1 86.0964 0.13
  94.0413 C6H6O+ 1 94.0413 -0.57
  94.0651 C6H8N+ 1 94.0651 0.1
  95.0492 C6H7O+ 1 95.0491 0.35
  96.0808 C6H10N+ 1 96.0808 0.08
  97.0648 C6H9O+ 1 97.0648 0.49
  98.0964 C6H12N+ 1 98.0964 -0.16
  110.0966 C7H12N+ 1 110.0964 1.66
  114.0914 C6H12NO+ 1 114.0913 0.3
  126.0914 C7H12NO+ 1 126.0913 0.37
  128.1069 C7H14NO+ 1 128.107 -0.42
  142.1227 C8H16NO+ 1 142.1226 0.11
  156.1383 C9H18NO+ 1 156.1383 -0.23
  282.2786 C18H36NO+ 1 282.2791 -1.74
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0022 467115.4 106
  53.0386 90902.8 20
  53.9975 61048.5 13
  54.01 8961.9 2
  54.0338 49745.5 11
  55.0179 221858.9 50
  55.0542 512972.9 116
  56.0494 44100.2 10
  57.0699 2553903.8 582
  58.0652 22580.6 5
  65.0386 12434.6 2
  67.0542 426814.8 97
  68.0495 428131.7 97
  69.0699 3009799.2 685
  70.0651 125544.3 28
  71.0491 124169.1 28
  71.0855 582517.9 132
  72.0443 31533.4 7
  72.0808 253696.7 57
  77.0384 44982.2 10
  79.0542 3574079.5 814
  80.0494 24068.4 5
  81.0573 141161.2 32
  81.07 111596.9 25
  83.0854 12910.5 2
  84.0808 83521.5 19
  85.0648 36901.2 8
  85.1013 60376.6 13
  86.0964 206128 46
  94.0413 10994.6 2
  94.0651 48925 11
  95.0492 217058.6 49
  96.0808 2021193.8 460
  97.0648 517278.2 117
  98.0964 155882.6 35
  110.0966 14376.6 3
  114.0914 4383433.5 999
  126.0914 17182 3
  128.1069 31228.7 7
  142.1227 29063.5 6
  156.1383 18318.1 4
  282.2786 70033.8 15
//