ACCESSION: MSBNK-MSSJ-MSJ02468
RECORD_TITLE: 2-(3-(4-fluorobenzoyl)phenyl)propanoic acid; 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-6_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 272.0849.

CH$NAME: 2-(3-(4-fluorobenzoyl)phenyl)propanoic acid
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₁₃FO₃
CH$EXACT_MASS: 272.084873
CH$SMILES: OC(=O)C(C)c1cc(ccc1)C(=O)c1ccc(F)cc1
CH$IUPAC: InChI=1S/C16H13FO3/c1-10(16(19)20)12-3-2-4-13(9-12)15(18)11-5-7-14(17)8-6-11/h2-10H,1H3,(H,19,20)
CH$LINK: INCHIKEY KEVQWASTYLLKAI-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 11.65 min

PK$SPLASH: splash10-00fr-6930000000-d20a12adb4fde5615d03
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  22.485 0.5059 5
  27.025 1.4499 14
  28.008 4.4972 45
  31.991 2.5333 25
  35.978 0.9365 9
  39.026 2.3808 24
  43.02 2.766 28
  45 3.7561 38
  50.017 1.8619 19
  51.025 3.9403 39
  52.034 1.4816 15
  53.041 1.2365 12
  55.02 0.9664 10
  63.025 2.3721 24
  65.041 1.4792 15
  69.017 1.079 11
  73.049 1.3927 14
  74.018 1.0056 10
  75.025 10.1008 101
  76.032 3.0137 30
  77.041 12.5283 125
  77.098 0.453 5
  78.048 6.0149 60
  79.056 1.44 14
  89.041 1.5202 15
  91.056 2.4891 25
  93.072 1.0311 10
  94.024 1.6584 17
  95.031 51.5582 515
  96.035 3.5681 36
  99.033 0.4829 5
  101.04 0.9452 9
  102.048 2.4798 25
  103.057 13.3286 133
  103.111 0.631 6
  104.064 6.5202 65
  105.037 1.0243 10
  105.07 1.6503 16
  121.067 0.6273 6
  123.026 100 999
  124.029 7.2763 73
  125.034 0.5837 6
  131.052 2.5986 26
  132.059 1.1332 11
  133.054 1.1002 11
  134.04 0.7013 7
  147.028 0.4574 5
  149.059 1.7474 17
  163.043 0.7169 7
  170.054 1.6764 17
  171.063 0.7001 7
  175.054 0.5128 5
  177.056 21.8289 218
  177.223 0.5184 5
  178.06 2.6036 26
  179.089 0.8656 9
  183.062 2.2421 22
  184.067 0.9235 9
  196.067 1.252 13
  197.077 0.8388 8
  199.056 7.3734 74
  199.145 0.5831 6
  200.058 1.1966 12
  207.033 1.5557 16
  212.064 3.2638 33
  225.075 0.519 5
  226.078 0.8643 9
  227.087 29.0853 291
  227.245 0.6385 6
  228.092 8.781 88
  228.198 0.4767 5
  229.096 1.369 14
  272.085 21.58 216
  273.087 3.6708 37
  274.07 0.4711 5
//