ACCESSION: MSBNK-LCSB-LU137604
RECORD_TITLE: PharmaGSID_47259; 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 1376
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 7088
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7086
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_47259
CH$NAME: 1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino(2,1-b)quinazoline
CH$NAME: 1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H14Cl2N2
CH$EXACT_MASS: 268.0534
CH$SMILES: ClC1=CC2=C(CN3CCCCCC3=N2)C(Cl)=C1
CH$IUPAC: InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
CH$LINK: CAS
149028-28-4
CH$LINK: PUBCHEM
CID:9838284
CH$LINK: INCHIKEY
WTPSHLVHJOJDIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8014004
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 13.543 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 269.0607
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24828698.5
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-2090000000-888cd3dd605b51bfbe2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.17
54.0338 C3H4N+ 1 54.0338 -0.02
55.0542 C4H7+ 1 55.0542 0.32
67.0541 C5H7+ 1 67.0542 -1.4
68.0495 C4H6N+ 1 68.0495 0.1
69.0698 C5H9+ 1 69.0699 -0.4
79.0542 C6H7+ 1 79.0542 -0.38
80.0494 C5H6N+ 1 80.0495 -0.64
81.0573 C5H7N+ 1 81.0573 -0.11
84.0807 C5H10N+ 1 84.0808 -1.01
94.0651 C6H8N+ 1 94.0651 -0.15
95.0491 C3H10ClN+ 1 95.0496 -5.98
96.0808 C6H10N+ 1 96.0808 -0.24
107.0489 C4H10ClN+ 1 107.0496 -6.34
120.0808 C8H10N+ 1 120.0808 -0.12
134.0963 C9H12N+ 1 134.0964 -0.92
151.0184 C8H6ClN+ 1 151.0183 0.24
172.979 C7H5Cl2N+ 1 172.9794 -1.96
173.9872 C7H6Cl2N+ 1 173.9872 -0.09
177.0339 C10H8ClN+ 1 177.034 -0.42
179.037 C9H8ClN2+ 2 179.0371 -0.29
183.9713 C8H4Cl2N+ 1 183.9715 -1.02
185.9871 C8H6Cl2N+ 1 185.9872 -0.48
193.0655 C11H12ClN+ 1 193.0653 1
197.9872 C9H6Cl2N+ 1 197.9872 0.11
198.9829 C8H5Cl2N2+ 1 198.9824 2.6
199.9902 C8H6Cl2N2+ 1 199.9903 -0.37
200.0026 C9H8Cl2N+ 1 200.0028 -1.37
200.9978 C8H7Cl2N2+ 1 200.9981 -1.17
202.0421 C12H9ClN+ 1 202.0418 1.23
205.065 C12H12ClN+ 1 205.0653 -1.39
209.987 C10H6Cl2N+ 1 209.9872 -0.91
211.9902 C9H6Cl2N2+ 1 211.9903 -0.33
212.0026 C10H8Cl2N+ 1 212.0028 -1.06
212.998 C9H7Cl2N2+ 1 212.9981 -0.16
214.0058 C9H8Cl2N2+ 1 214.0059 -0.27
215.0136 C9H9Cl2N2+ 1 215.0137 -0.6
216.0339 C10H12Cl2N+ 1 216.0341 -1
217.0651 C13H12ClN+ 1 217.0653 -1
224.9974 C10H7Cl2N2+ 1 224.9981 -3.02
227.0137 C10H9Cl2N2+ 1 227.0137 -0.26
228.0214 C10H10Cl2N2+ 1 228.0216 -0.7
228.0339 C11H12Cl2N+ 1 228.0341 -0.91
233.0841 C13H14ClN2+ 1 233.084 0.27
234.0913 C13H15ClN2+ 1 234.0918 -2.05
239.0136 C11H9Cl2N2+ 1 239.0137 -0.59
240.0212 C11H10Cl2N2+ 1 240.0216 -1.52
240.0343 C12H12Cl2N+ 1 240.0341 0.76
241.0296 C11H11Cl2N2+ 1 241.0294 1.11
252.0339 C13H12Cl2N+ 1 252.0341 -0.77
253.0294 C12H11Cl2N2+ 1 253.0294 0.05
254.0373 C12H12Cl2N2+ 1 254.0372 0.31
267.0447 C13H13Cl2N2+ 1 267.045 -1.12
269.0605 C13H15Cl2N2+ 1 269.0607 -0.62
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0386 15763.5 1
54.0338 61660.3 5
55.0542 262722.3 21
67.0541 37273.7 3
68.0495 38938.9 3
69.0698 695925.1 56
79.0542 367591.6 29
80.0494 14965.9 1
81.0573 89854.2 7
84.0807 22423.4 1
94.0651 48344.8 3
95.0491 24740.3 2
96.0808 2618839.8 213
107.0489 14363.5 1
120.0808 18265.7 1
134.0963 27327.2 2
151.0184 31442.9 2
172.979 26887.1 2
173.9872 1026887.7 83
177.0339 13447.3 1
179.037 40570.9 3
183.9713 17351.6 1
185.9871 50431.9 4
193.0655 26247.5 2
197.9872 92166.4 7
198.9829 26953.1 2
199.9902 21099.1 1
200.0026 34928.5 2
200.9978 20255.6 1
202.0421 24531.5 2
205.065 15800.1 1
209.987 33762.8 2
211.9902 46786.4 3
212.0026 23454.6 1
212.998 376145.2 30
214.0058 1944246.9 158
215.0136 253426.3 20
216.0339 14649.2 1
217.0651 31736 2
224.9974 19673.3 1
227.0137 1785362.2 145
228.0214 40175.9 3
228.0339 54450.9 4
233.0841 12501.4 1
234.0913 16183.8 1
239.0136 121808.7 9
240.0212 97331 7
240.0343 27414.4 2
241.0296 61004.9 4
252.0339 70183.7 5
253.0294 42733.3 3
254.0373 55697.7 4
267.0447 19173.3 1
269.0605 12251067 999
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