MassBank Record: MSBNK-EPA-ENTACT_AGILENT000508
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000508
RECORD_TITLE: SSR180711; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: SSR180711
CH$NAME: DTXSID2047359
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H17BrN2O2
CH$EXACT_MASS: 324.0473407017
CH$SMILES: O=C(OC1C=CC(Br)=CC=1)N1CCN2CCC1CC2
CH$IUPAC: InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2
CH$LINK: CAS
298198-52-4
CH$LINK: INCHIKEY
RXLOZRCLQMJJLC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9797360
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$FOCUSED_ION: PRECURSOR_M/Z 325.0546171534
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-053r-9110000000-282c86c36407fa6e401a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
41.038577 1.269255 12
42.033826 12.475209 124
44.049476 1.334331 13
55.054227 35.305062 352
56.049476 66.564581 664
56.083181 1.397511 13
57.069877 1.92314 19
67.054227 5.490065 54
68.049476 1.96868 19
69.044725 1.154782 11
70.02874 2.813967 28
70.065126 4.005507 40
80.049476 2.643432 26
82.065126 16.21038 161
83.060375 1.128095 11
84.080776 100.000001 999
84.114481 2.326086 23
84.125715 1.063681 10
94.041316 5.070288 50
97.076025 6.741844 67
98.08385 1.038782 10
99.055289 2.49705 24
120.056966 1.333301 13
125.070939 24.677581 246
126.078764 1.511021 15
154.949089 19.756545 197
172.959654 5.657818 56
184.959654 1.483803 14
241.981118 14.899295 148
253.981118 2.192965 21
267.996768 22.79449 227
297.023317 9.688121 96
325.054617 8.396567 83
//
system version 2.2.8-SNAPSHOT