MassBank Record: MSBNK-EPA-ENTACT_AGILENT000267
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000267
RECORD_TITLE: AVE5638; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: AVE5638
CH$NAME: DTXSID0047371
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H23FN2O2
CH$EXACT_MASS: 402.1743561931
CH$SMILES: NCC1C=C(C=CC=1)C1CCN(CC1)C(=O)C1=CC=C(C#CC2=CC=CC=C2F)O1
CH$IUPAC: InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
CH$LINK: CAS
725228-45-5
CH$LINK: INCHIKEY
FTLQSQQQFMZPKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9801235
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1816326448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0bta-3790000000-9c39ccc25497d9b45a20
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
42.033826 1.191426 11
55.017841 3.085865 30
55.054227 7.443545 74
56.049476 58.638389 585
67.054227 1.680176 16
82.065126 3.421626 34
84.080776 2.885725 28
91.054227 8.404311 83
95.012756 1.915354 19
109.044805 4.098543 40
115.054227 1.682557 16
116.062052 1.872294 18
117.069877 2.284142 22
123.024069 1.15296 11
129.069877 4.363169 43
131.085527 15.799012 157
133.044805 2.139895 21
141.069877 1.312068 13
142.077702 1.930514 19
143.085527 1.700916 16
144.080776 1.765506 17
147.022927 1.223627 12
151.054227 3.958787 39
155.085527 2.455479 24
157.044805 99.999999 999
157.097154 3.63258 36
158.047464 1.722993 17
165.069877 1.32531 13
170.05263 12.529941 125
171.060455 18.254847 182
172.07569 1.410483 14
172.112076 6.559886 65
199.054227 20.579129 205
213.033491 82.601725 825
213.091006 1.083193 10
214.041316 1.046305 10
220.06828 1.257276 12
226.077702 8.441305 84
227.049141 1.882879 18
227.085527 12.96752 129
233.076105 5.784387 57
235.091755 2.408259 24
245.076105 1.152155 11
246.08393 22.848377 228
247.091755 61.602808 615
248.09958 1.351371 13
252.093352 1.046694 10
255.080441 2.951674 29
257.076105 2.941829 29
258.08393 2.538086 25
259.091755 5.36707 53
260.09958 2.110774 21
261.107405 3.483174 34
270.08393 2.694112 26
271.091755 3.941913 39
272.09958 2.12249 21
273.107405 2.708824 27
274.078845 2.03195 20
275.085527 8.610381 86
275.119032 1.591849 15
284.09958 1.060503 10
285.107405 4.414683 44
289.10232 2.775511 27
297.107405 1.040994 10
303.080441 13.662476 136
303.112804 1.776331 17
331.111742 2.333341 23
358.160169 1.990515 19
//