ACCESSION: MSBNK-LCSB-LU137606
RECORD_TITLE: PharmaGSID_47259; LC-ESI-QFT; MS2; CE: 90; 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 7067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7066
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 21304298.25
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: splash10-02or-9650000000-e6e8afc5f150fb7a65de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.77
53.0386 C4H5+ 1 53.0386 -0.1
54.0338 C3H4N+ 1 54.0338 -0.02
55.0542 C4H7+ 1 55.0542 0.04
56.0495 C3H6N+ 1 56.0495 -0.28
65.0385 C5H5+ 1 65.0386 -0.8
67.0542 C5H7+ 1 67.0542 -0.84
68.0494 C4H6N+ 1 68.0495 -0.46
69.0698 C5H9+ 1 69.0699 -0.4
77.0384 C6H5+ 1 77.0386 -2.6
79.0542 C6H7+ 1 79.0542 -0.38
80.0494 C5H6N+ 1 80.0495 -0.45
81.0573 C5H7N+ 1 81.0573 0.08
84.0808 C5H10N+ 1 84.0808 0.53
94.0651 C6H8N+ 1 94.0651 -0.07
95.0492 C3H10ClN+ 1 95.0496 -5.01
96.0808 C6H10N+ 1 96.0808 -0.24
104.0494 C7H6N+ 1 104.0495 -0.77
105.0447 C6H5N2+ 1 105.0447 -0.26
120.0808 C8H10N+ 1 120.0808 0.39
129.0102 C3H9Cl2N+ 1 129.0107 -3.92
130.0399 C6H9ClN+ 1 130.0418 -14.36
138.0105 C7H5ClN+ 1 138.0105 -0.22
139.0057 C6H4ClN2+ 2 139.0058 -0.4
139.0183 C7H6ClN+ 1 139.0183 0.13
145.9684 C6H4Cl2+ 1 145.9685 -0.56
146.9763 C6H5Cl2+ 2 146.9763 0.19
151.0183 C8H6ClN+ 1 151.0183 -0.37
154.065 C11H8N+ 1 154.0651 -0.74
158.9763 C7H5Cl2+ 2 158.9763 -0.08
162.0104 C9H5ClN+ 1 162.0105 -0.42
163.0179 C9H6ClN+ 1 163.0183 -2.46
164.026 C9H7ClN+ 1 164.0262 -0.94
165.0215 C8H6ClN2+ 2 165.0214 0.86
165.0337 C9H8ClN+ 1 165.034 -1.47
167.073 C12H9N+ 1 167.073 0
170.9762 C8H5Cl2+ 2 170.9763 -0.59
171.9715 C7H4Cl2N+ 1 171.9715 -0.12
172.9794 C7H5Cl2N+ 1 172.9794 0.34
173.9872 C7H6Cl2N+ 1 173.9872 0
175.0183 C10H6ClN+ 1 175.0183 -0.37
177.0338 C10H8ClN+ 1 177.034 -0.94
178.0292 C9H7ClN2+ 2 178.0292 -0.39
178.0415 C10H9ClN+ 1 178.0418 -1.44
179.037 C9H8ClN2+ 2 179.0371 -0.29
180.0211 C6H10Cl2N2+ 1 180.0216 -2.44
181.0881 C13H11N+ 1 181.0886 -3
183.9717 C8H4Cl2N+ 1 183.9715 0.73
184.9795 C8H5Cl2N+ 1 184.9794 0.74
185.9873 C8H6Cl2N+ 1 185.9872 0.43
186.9948 C8H7Cl2N+ 1 186.995 -1.11
188.0263 C11H7ClN+ 1 188.0262 0.67
192.0449 C10H9ClN2+ 2 192.0449 0.36
192.0567 C11H11ClN+ 1 192.0575 -4.1
193.0652 C11H12ClN+ 1 193.0653 -0.19
197.9872 C9H6Cl2N+ 1 197.9872 -0.12
198.9827 C8H5Cl2N2+ 1 198.9824 1.45
199.9902 C8H6Cl2N2+ 1 199.9903 -0.52
200.0025 C9H8Cl2N+ 1 200.0028 -1.52
200.9984 C8H7Cl2N2+ 1 200.9981 1.48
202.0417 C12H9ClN+ 1 202.0418 -0.59
203.0371 C11H8ClN2+ 2 203.0371 0.13
204.0574 C12H11ClN+ 1 204.0575 -0.45
205.053 C11H10ClN2+ 2 205.0527 1.23
205.0649 C12H12ClN+ 1 205.0653 -1.91
209.9878 C10H6Cl2N+ 1 209.9872 3.16
210.9952 C10H7Cl2N+ 1 210.995 0.78
211.9902 C9H6Cl2N2+ 1 211.9903 -0.19
212.0026 C10H8Cl2N+ 1 212.0028 -1.21
212.998 C9H7Cl2N2+ 1 212.9981 -0.23
214.0058 C9H8Cl2N2+ 1 214.0059 -0.41
215.0136 C9H9Cl2N2+ 1 215.0137 -0.53
216.0574 C13H11ClN+ 1 216.0575 -0.05
224.0029 C11H8Cl2N+ 1 224.0028 0.4
224.9981 C10H7Cl2N2+ 1 224.9981 0.16
227.0137 C10H9Cl2N2+ 1 227.0137 -0.26
228.0219 C10H10Cl2N2+ 1 228.0216 1.58
228.0341 C11H12Cl2N+ 1 228.0341 -0.11
233.0834 C13H14ClN2+ 1 233.084 -2.61
236.0028 C12H8Cl2N+ 1 236.0028 -0.23
239.0137 C11H9Cl2N2+ 1 239.0137 -0.27
240.0215 C11H10Cl2N2+ 1 240.0216 -0.43
241.0292 C11H11Cl2N2+ 1 241.0294 -0.91
252.0344 C13H12Cl2N+ 1 252.0341 1.05
253.0293 C12H11Cl2N2+ 1 253.0294 -0.43
254.0365 C12H12Cl2N2+ 1 254.0372 -2.75
269.0606 C13H15Cl2N2+ 1 269.0607 -0.16
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
53.0022 117213.2 32
53.0386 125816.8 34
54.0338 418166 115
55.0542 1499467.6 414
56.0495 37940.2 10
65.0385 12183.8 3
67.0542 89831.4 24
68.0494 202328.8 55
69.0698 2428958.8 672
77.0384 25801.7 7
79.0542 897532.4 248
80.0494 150928.3 41
81.0573 489068.5 135
84.0808 7793.9 2
94.0651 125519.1 34
95.0492 163884.1 45
96.0808 1613378 446
104.0494 27943 7
105.0447 63664.2 17
120.0808 37967.2 10
129.0102 50882.9 14
130.0399 35667.4 9
138.0105 86621.5 23
139.0057 71954 19
139.0183 55782.8 15
145.9684 50057.8 13
146.9763 138199.1 38
151.0183 149443.5 41
154.065 6282.2 1
158.9763 26053.7 7
162.0104 38750.6 10
163.0179 11154.4 3
164.026 28852.3 7
165.0215 73667.7 20
165.0337 46036.5 12
167.073 11450.4 3
170.9762 31266.5 8
171.9715 277083.5 76
172.9794 104632.4 28
173.9872 3610476.5 999
175.0183 15986.2 4
177.0338 20178.1 5
178.0292 67804.4 18
178.0415 14714.2 4
179.037 225462.2 62
180.0211 14856.3 4
181.0881 11824.2 3
183.9717 37081.1 10
184.9795 31615.9 8
185.9873 71190.6 19
186.9948 28554 7
188.0263 27229.9 7
192.0449 24542.9 6
192.0567 9701.9 2
193.0652 10543.9 2
197.9872 176183.4 48
198.9827 45951.6 12
199.9902 43000.4 11
200.0025 25655.3 7
200.9984 11780.2 3
202.0417 21326.6 5
203.0371 11039.3 3
204.0574 5404 1
205.053 12338.2 3
205.0649 4603.8 1
209.9878 23317.6 6
210.9952 23481.7 6
211.9902 118362.1 32
212.0026 27463.8 7
212.998 1844290.2 510
214.0058 713345.8 197
215.0136 71697.3 19
216.0574 14905.5 4
224.0029 6079.9 1
224.9981 74158.4 20
227.0137 1201520.5 332
228.0219 6717.6 1
228.0341 9279.8 2
233.0834 5296.9 1
236.0028 23242.5 6
239.0137 237149 65
240.0215 18821.9 5
241.0292 13643.9 3
252.0344 11963.7 3
253.0293 113195.9 31
254.0365 8791.8 2
269.0606 265913.2 73
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