ACCESSION: MSBNK-LCSB-LU137605
RECORD_TITLE: PharmaGSID_47259; 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 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 7070
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7068
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 22595024.25
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: splash10-032a-8490000000-bf99b1fa6c0944b04e9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.85
53.0386 C4H5+ 1 53.0386 -0.24
54.0338 C3H4N+ 1 54.0338 0.27
55.0542 C4H7+ 1 55.0542 -0.1
56.0494 C3H6N+ 1 56.0495 -0.82
65.0384 C5H5+ 1 65.0386 -1.97
67.0542 C5H7+ 1 67.0542 -1.06
68.0494 C4H6N+ 1 68.0495 -0.58
69.0698 C5H9+ 1 69.0699 -0.51
70.0651 C4H8N+ 1 70.0651 -1.06
77.0384 C6H5+ 1 77.0386 -2.11
79.0542 C6H7+ 1 79.0542 -0.38
80.0494 C5H6N+ 1 80.0495 -0.74
81.0573 C5H7N+ 1 81.0573 -0.02
84.0807 C5H10N+ 1 84.0808 -0.47
94.0651 C6H8N+ 1 94.0651 -0.07
95.0492 C3H10ClN+ 1 95.0496 -4.93
96.0807 C6H10N+ 1 96.0808 -0.4
104.0492 C7H6N+ 1 104.0495 -2.38
105.0447 C6H5N2+ 1 105.0447 -0.48
107.0492 C4H10ClN+ 1 107.0496 -4.13
114.0913 C3H15ClN2+ 1 114.0918 -4.24
118.065 C8H8N+ 1 118.0651 -1.03
120.0809 C8H10N+ 1 120.0808 0.83
129.01 C3H9Cl2N+ 1 129.0107 -4.98
130.0402 C6H9ClN+ 1 130.0418 -12.37
134.0963 C9H12N+ 1 134.0964 -0.69
138.0105 C7H5ClN+ 1 138.0105 0.33
139.0059 C6H4ClN2+ 2 139.0058 1.14
139.0183 C7H6ClN+ 1 139.0183 0.13
145.9685 C6H4Cl2+ 1 145.9685 0.38
146.9764 C6H5Cl2+ 2 146.9763 0.5
151.0183 C8H6ClN+ 1 151.0183 -0.16
154.0654 C11H8N+ 1 154.0651 1.64
158.9762 C7H5Cl2+ 2 158.9763 -0.37
162.0104 C9H5ClN+ 1 162.0105 -0.52
163.0184 C9H6ClN+ 1 163.0183 0.53
164.0262 C9H7ClN+ 1 164.0262 0.36
165.0215 C8H6ClN2+ 2 165.0214 0.4
165.0339 C9H8ClN+ 1 165.034 -0.36
167.0732 C12H9N+ 1 167.073 1.47
170.9764 C8H5Cl2+ 2 170.9763 0.48
171.9714 C7H4Cl2N+ 1 171.9715 -0.47
172.9794 C7H5Cl2N+ 1 172.9794 0.25
173.9872 C7H6Cl2N+ 1 173.9872 -0.09
175.0184 C10H6ClN+ 1 175.0183 0.32
177.0338 C10H8ClN+ 1 177.034 -1.03
178.0293 C9H7ClN2+ 2 178.0292 0.64
178.0419 C10H9ClN+ 1 178.0418 0.28
179.0369 C9H8ClN2+ 2 179.0371 -0.8
180.0208 C6H10Cl2N2+ 1 180.0216 -4.3
181.0883 C13H11N+ 1 181.0886 -1.74
183.9717 C8H4Cl2N+ 1 183.9715 0.81
184.9796 C8H5Cl2N+ 1 184.9794 1.15
185.9871 C8H6Cl2N+ 1 185.9872 -0.23
186.9951 C8H7Cl2N+ 1 186.995 0.28
188.003 C8H8Cl2N+ 1 188.0028 1.11
188.0262 C11H7ClN+ 1 188.0262 0.51
192.045 C10H9ClN2+ 2 192.0449 0.68
192.0573 C11H11ClN+ 1 192.0575 -0.93
193.0653 C11H12ClN+ 1 193.0653 0.36
197.9871 C9H6Cl2N+ 1 197.9872 -0.43
198.9826 C8H5Cl2N2+ 1 198.9824 0.91
198.994 C9H7Cl2N+ 1 198.995 -5.01
199.9904 C8H6Cl2N2+ 1 199.9903 0.86
200.0028 C9H8Cl2N+ 1 200.0028 0
200.998 C8H7Cl2N2+ 1 200.9981 -0.19
202.0417 C12H9ClN+ 1 202.0418 -0.36
203.0368 C11H8ClN2+ 2 203.0371 -1.22
204.0571 C12H11ClN+ 1 204.0575 -1.5
205.0526 C11H10ClN2+ 2 205.0527 -0.71
205.0654 C12H12ClN+ 1 205.0653 0.47
209.9871 C10H6Cl2N+ 1 209.9872 -0.48
210.9946 C10H7Cl2N+ 1 210.995 -1.89
211.9903 C9H6Cl2N2+ 1 211.9903 0.25
212.0029 C10H8Cl2N+ 1 212.0028 0.23
212.998 C9H7Cl2N2+ 1 212.9981 -0.23
214.0058 C9H8Cl2N2+ 1 214.0059 -0.41
215.0136 C9H9Cl2N2+ 1 215.0137 -0.74
216.0335 C10H12Cl2N+ 1 216.0341 -2.84
216.0575 C13H11ClN+ 1 216.0575 0.31
217.0654 C13H12ClN+ 1 217.0653 0.4
219.0685 C12H12ClN2+ 1 219.0684 0.54
222.9953 C11H7Cl2N+ 1 222.995 1.4
224.0033 C11H8Cl2N+ 1 224.0028 2.24
224.9979 C10H7Cl2N2+ 1 224.9981 -0.65
226.0184 C11H10Cl2N+ 1 226.0185 -0.43
227.0136 C10H9Cl2N2+ 1 227.0137 -0.39
228.0216 C10H10Cl2N2+ 1 228.0216 0.04
228.0342 C11H12Cl2N+ 1 228.0341 0.3
236.0025 C12H8Cl2N+ 1 236.0028 -1.2
237.0105 C12H9Cl2N+ 1 237.0107 -0.53
239.0136 C11H9Cl2N2+ 1 239.0137 -0.46
240.0215 C11H10Cl2N2+ 1 240.0216 -0.24
240.034 C12H12Cl2N+ 1 240.0341 -0.64
241.0294 C11H11Cl2N2+ 1 241.0294 0.1
242.0504 C12H14Cl2N+ 1 242.0498 2.7
252.0341 C13H12Cl2N+ 1 252.0341 -0.1
253.0292 C12H11Cl2N2+ 1 253.0294 -0.73
254.037 C12H12Cl2N2+ 1 254.0372 -0.83
267.0452 C13H13Cl2N2+ 1 267.045 0.71
268.0523 C13H14Cl2N2+ 1 268.0529 -2.06
269.0605 C13H15Cl2N2+ 1 269.0607 -0.5
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0022 43273.1 14
53.0386 53592.2 17
54.0338 239691.9 79
55.0542 860397.2 284
56.0494 24595.2 8
65.0384 8335 2
67.0542 61406.3 20
68.0494 126992.1 42
69.0698 1964251.9 650
70.0651 9338.8 3
77.0384 9393.1 3
79.0542 882350.5 292
80.0494 71568.7 23
81.0573 325734.2 107
84.0807 24986.6 8
94.0651 102670.4 34
95.0492 73356.4 24
96.0807 3015996 999
104.0492 6175.6 2
105.0447 30627 10
107.0492 6260.2 2
114.0913 4115.1 1
118.065 5036.4 1
120.0809 28449.1 9
129.01 8506.5 2
130.0402 8028.7 2
134.0963 13331.6 4
138.0105 22941.3 7
139.0059 12958.1 4
139.0183 12522.4 4
145.9685 13729.1 4
146.9764 46105.2 15
151.0183 102731.1 34
154.0654 4891.8 1
158.9762 8119 2
162.0104 13677 4
163.0184 5496.6 1
164.0262 16730.3 5
165.0215 16403 5
165.0339 35001 11
167.0732 8924 2
170.9764 15429.6 5
171.9714 83143.9 27
172.9794 100029.4 33
173.9872 2715765 899
175.0184 5144.1 1
177.0338 23228.3 7
178.0293 16850.4 5
178.0419 20784.3 6
179.0369 165137.4 54
180.0208 6146.6 2
181.0883 7885.8 2
183.9717 24836 8
184.9796 16689 5
185.9871 67785.6 22
186.9951 17621.1 5
188.003 7082 2
188.0262 25371.6 8
192.045 13177.9 4
192.0573 13139.9 4
193.0653 21223.9 7
197.9871 186278.6 61
198.9826 37811.8 12
198.994 9806.6 3
199.9904 51116.5 16
200.0028 48030.8 15
200.998 25583.4 8
202.0417 31413.6 10
203.0368 5450.1 1
204.0571 8626.9 2
205.0526 20700.6 6
205.0654 14361.6 4
209.9871 41308.5 13
210.9946 24967.9 8
211.9903 92344 30
212.0029 27088.6 8
212.998 1221048.8 404
214.0058 1974073.2 653
215.0136 203305.2 67
216.0335 9809.4 3
216.0575 17073.1 5
217.0654 12968.1 4
219.0685 9186.8 3
222.9953 8538.8 2
224.0033 10233 3
224.9979 62576.9 20
226.0184 4922.2 1
227.0136 1866846.5 618
228.0216 31149.6 10
228.0342 32286.9 10
236.0025 23827.6 7
237.0105 7207.1 2
239.0136 264187.3 87
240.0215 74498.1 24
240.034 9257.4 3
241.0294 45547.5 15
242.0504 6663.4 2
252.0341 41969.1 13
253.0292 103684.3 34
254.037 38996.5 12
267.0452 18040.2 5
268.0523 5632.5 1
269.0605 2437788.5 807
//
