ACCESSION: MSBNK-LCSB-LU080905
RECORD_TITLE: 3-Amino-9-ethylcarbazole; 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 809
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7362
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7359
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Amino-9-ethylcarbazole
CH$NAME: 9-ethylcarbazol-3-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄N₂
CH$EXACT_MASS: 210.1157
CH$SMILES: CCN1C2=C(C=CC=C2)C2=C1C=CC(N)=C2
CH$IUPAC: InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
CH$LINK: CAS 132-32-1
CH$LINK: CHEBI 122149
CH$LINK: PUBCHEM CID:8588
CH$LINK: INCHIKEY OXEUETBFKVCRNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8269

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 14.120 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 211.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7533411.4375
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$SPLASH: splash10-001i-0900000000-d19db2d9cb45ce66cf8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0544 C9H7+ 1 115.0542 1.3
  116.0499 C8H6N+ 1 116.0495 3.26
  117.0576 C8H7N+ 1 117.0573 2.49
  129.0576 C9H7N+ 1 129.0573 2.19
  129.0701 C10H9+ 1 129.0699 1.58
  130.0651 C9H8N+ 1 130.0651 -0.15
  137.0117 C9HN2+ 1 137.0134 -12.77
  139.0544 C11H7+ 1 139.0542 1.36
  140.0498 C10H6N+ 1 140.0495 2.16
  141.07 C11H9+ 1 141.0699 0.74
  143.0733 C10H9N+ 1 143.073 2.39
  145.0888 C10H11N+ 1 145.0886 1.45
  152.0622 C12H8+ 1 152.0621 1.09
  153.0577 C11H7N+ 1 153.0573 2.41
  153.0703 C12H9+ 1 153.0699 2.89
  154.0652 C11H8N+ 1 154.0651 0.64
  155.0613 C10H7N2+ 1 155.0604 6.28
  155.073 C11H9N+ 1 155.073 0.16
  156.0808 C11H10N+ 1 156.0808 0.28
  165.0573 C12H7N+ 1 165.0573 0.15
  165.0698 C13H9+ 1 165.0699 -0.24
  166.0652 C12H8N+ 1 166.0651 0.17
  167.0731 C12H9N+ 1 167.073 0.64
  167.0846 C13H11+ 1 167.0855 -5.31
  168.0812 C12H10N+ 1 168.0808 2.57
  178.0651 C13H8N+ 1 178.0651 0.13
  179.0731 C13H9N+ 1 179.073 1.09
  180.0808 C13H10N+ 1 180.0808 0.35
  181.0761 C12H9N2+ 1 181.076 0.38
  182.0839 C12H10N2+ 1 182.0838 0.24
  183.0917 C12H11N2+ 1 183.0917 0.1
  184.1121 C13H14N+ 1 184.1121 0.02
  192.0807 C14H10N+ 1 192.0808 -0.17
  193.0887 C14H11N+ 1 193.0886 0.73
  194.0965 C14H12N+ 1 194.0964 0.36
  195.0918 C13H11N2+ 1 195.0917 0.72
  195.1039 C14H13N+ 1 195.1043 -1.72
  209.1071 C14H13N2+ 1 209.1073 -1.15
  210.1153 C14H14N2+ 1 210.1151 0.56
  211.1231 C14H15N2+ 1 211.123 0.44
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  115.0544 5006.1 1
  116.0499 4921.7 1
  117.0576 7076.1 2
  129.0576 3435.9 1
  129.0701 5591.1 1
  130.0651 43102.2 15
  137.0117 12407.1 4
  139.0544 12649.8 4
  140.0498 4813.6 1
  141.07 3452.1 1
  143.0733 6176.5 2
  145.0888 6871.7 2
  152.0622 31936.4 11
  153.0577 7453.7 2
  153.0703 5299.9 1
  154.0652 25404.8 8
  155.0613 4848.6 1
  155.073 49718.3 17
  156.0808 16720.4 5
  165.0573 7267.7 2
  165.0698 10982.1 3
  166.0652 206672.8 72
  167.0731 110643.2 38
  167.0846 10387.2 3
  168.0812 16862.6 5
  178.0651 75794.8 26
  179.0731 335594.7 117
  180.0808 206306.7 72
  181.0761 369488.1 129
  182.0839 2859358.8 999
  183.0917 90399.4 31
  184.1121 3908.4 1
  192.0807 15911.7 5
  193.0887 50899.5 17
  194.0965 47968.8 16
  195.0918 313040.9 109
  195.1039 29941.8 10
  209.1071 10221.3 3
  210.1153 67999.2 23
  211.1231 49807.6 17
//