MassBank Record: LU080906

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3-Amino-9-ethylcarbazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU080906
RECORD_TITLE: 3-Amino-9-ethylcarbazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7312
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7310

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 8370340.3125
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$SPLASH: splash10-001i-0900000000-89965c1fae6fd721be00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.03
  116.0496 C8H6N+ 1 116.0495 1.42
  117.0573 C8H7N+ 1 117.0573 -0.24
  129.0574 C9H7N+ 1 129.0573 1.01
  129.07 C10H9+ 1 129.0699 1.22
  130.0652 C9H8N+ 1 130.0651 0.44
  137.0119 C9HN2+ 1 137.0134 -10.87
  139.0542 C11H7+ 1 139.0542 0.04
  140.0494 C10H6N+ 1 140.0495 -0.46
  141.07 C11H9+ 1 141.0699 0.74
  143.073 C10H9N+ 1 143.073 0.47
  152.0622 C12H8+ 1 152.0621 0.79
  153.0574 C11H7N+ 1 153.0573 0.72
  153.07 C12H9+ 1 153.0699 0.7
  154.0651 C11H8N+ 1 154.0651 0.14
  155.0605 C10H7N2+ 1 155.0604 0.77
  155.073 C11H9N+ 1 155.073 0.55
  156.0809 C11H10N+ 1 156.0808 0.57
  165.0575 C12H7N+ 1 165.0573 0.98
  165.0699 C13H9+ 1 165.0699 0.04
  166.0652 C12H8N+ 1 166.0651 0.44
  167.073 C12H9N+ 1 167.073 0.55
  168.0811 C12H10N+ 1 168.0808 2.2
  176.0625 C14H8+ 1 176.0621 2.76
  178.0652 C13H8N+ 1 178.0651 0.56
  179.0732 C13H9N+ 1 179.073 1.6
  180.0809 C13H10N+ 1 180.0808 0.6
  181.0761 C12H9N2+ 1 181.076 0.22
  182.0839 C12H10N2+ 1 182.0838 0.32
  183.0917 C12H11N2+ 1 183.0917 0.1
  192.0809 C14H10N+ 1 192.0808 0.47
  193.0888 C14H11N+ 1 193.0886 0.97
  194.0967 C14H12N+ 1 194.0964 1.62
  195.0918 C13H11N2+ 1 195.0917 0.8
  209.107 C14H13N2+ 1 209.1073 -1.51
  210.1155 C14H14N2+ 1 210.1151 1.65
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  115.0542 11162.4 6
  116.0496 5189.5 3
  117.0573 11910.8 7
  129.0574 16184.9 9
  129.07 10961.3 6
  130.0652 101301.4 60
  137.0119 6558.6 3
  139.0542 39237.6 23
  140.0494 36749.8 21
  141.07 5375.2 3
  143.073 5776.8 3
  152.0622 103503.6 61
  153.0574 39752.5 23
  153.07 6815.1 4
  154.0651 130577.6 77
  155.0605 15926.5 9
  155.073 123632.9 73
  156.0809 23280.8 13
  165.0575 28173.4 16
  165.0699 29778 17
  166.0652 184620.6 109
  167.073 166732.2 99
  168.0811 16808.6 9
  176.0625 3566.9 2
  178.0652 405245.8 240
  179.0732 373114.9 221
  180.0809 225205.6 133
  181.0761 1018025.9 604
  182.0839 1682441.5 999
  183.0917 29152.8 17
  192.0809 33642.6 19
  193.0888 37309 22
  194.0967 17076.4 10
  195.0918 351008.1 208
  209.107 5332.2 3
  210.1155 13019.2 7
//