ACCESSION: MSBNK-MSSJ-MSJ02466
RECORD_TITLE: Methyl 2-(3-(4-nitrobenzoyl)phenyl)propanoate; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Miho Shukuri, Aya Mawatari, Shuhei Takatani, Tsuyoshi Tahara, Michiko Inoue, Wakiko Arakaki,Masahiro Ohno, Hisashi Doi, and Hirotaka Onoe; J Nucl Med 2022; 63:1761–1767. DOI: 10.2967/jnumed.121.263713
COMMENT: Original ID of the mass spectral data is A_20210217_takatani4MB/MTA-3_ei.xlsx
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 313.0950.

CH$NAME: Methyl 2-(3-(4-nitrobenzoyl)phenyl)propanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₇H₁₅NO₅
CH$EXACT_MASS: 313.09502
CH$SMILES: O=[N+]([O-])c1ccc(cc1)C(=O)c1cccc(c1)C(C)C(=O)OC
CH$IUPAC: InChI=1S/C17H15NO5/c1-11(17(20)23-2)13-4-3-5-14(10-13)16(19)12-6-8-15(9-7-12)18(21)22/h3-11H,1-2H3
CH$LINK: INCHIKEY GIAPGGVYTVQKHU-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 USA360633H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 7.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 12.59 min

PK$SPLASH: splash10-0udi-5961000000-fbc6989fa0987949dc37
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  27.025 1.6236 16
  28.008 1.9836 20
  30 2.0633 21
  39.025 1.864 19
  43.021 0.9651 10
  50.018 3.6152 36
  51.025 2.9291 29
  52.032 1.1031 11
  53.041 0.8063 8
  59.015 13.9138 139
  59.055 0.4304 4
  63.026 2.498 25
  64.033 1.8156 18
  65.041 1.4802 15
  74.018 0.8296 8
  75.026 4.9752 50
  76.033 24.0885 241
  76.097 0.4985 5
  77.041 14.4227 144
  78.049 9.0938 91
  79.054 1.2367 12
  89.041 2.3932 24
  90.049 0.5316 5
  91.057 2.3827 24
  92.028 9.1735 92
  93.033 0.848 8
  101.042 0.7609 8
  102.049 3.1394 31
  103.057 26.5841 266
  104.028 34.0413 340
  104.064 14.0671 141
  105.033 3.7059 37
  105.069 1.6843 17
  115.058 1.0522 11
  119.088 2.8677 29
  120.023 6.3713 64
  121.03 1.9523 20
  122.027 0.8149 8
  131.051 5.7919 58
  132.058 2.7145 27
  133.031 1.0283 10
  134.025 0.6107 6
  135.083 0.4488 4
  139.057 1.1288 11
  147.062 0.3863 4
  150.021 39.1765 391
  150.187 0.4169 4
  151.024 3.0609 31
  152.065 3.8611 39
  153.071 1.5243 15
  163.071 1.2269 12
  164.066 0.672 7
  165.072 3.7035 37
  166.077 0.7848 8
  176.065 1.2398 12
  177.072 1.0037 10
  178.08 4.5429 45
  179.087 2.8493 28
  180.072 1.0074 10
  181.066 1.1233 11
  191.072 11.2545 112
  192.075 1.3974 14
  193.067 2.3809 24
  206.076 0.5408 5
  207.035 1.1736 12
  207.083 2.471 25
  208.089 5.2591 53
  209.091 0.9798 10
  224.095 0.5966 6
  237.081 0.7879 8
  238.088 2.2288 22
  239.06 1.0706 11
  253.075 0.9676 10
  254.082 100 999
  255.086 16.2101 162
  256.089 1.845 18
  269.106 2.449 24
  270.107 0.5905 6
  281.068 4.5288 45
  282.071 1.0724 11
  283.126 0.9964 10
  296.092 1.4612 15
  297.1 0.9136 9
  313.095 30.157 301
  314.098 5.5926 56
  315.102 0.783 8
//