ACCESSION: MSBNK-MSSJ-MSJ02467
RECORD_TITLE: Methyl 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-4_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 290.1689.

CH$NAME: Methyl 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₂₃BO₄
CH$EXACT_MASS: 290.168941
CH$SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(C)C(=O)OC
CH$IUPAC: InChI=1S/C16H23BO4/c1-11(14(18)19-6)12-8-7-9-13(10-12)17-20-15(2,3)16(4,5)21-17/h7-11H,1-6H3
CH$LINK: INCHIKEY YRIWYAINCHLLHO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:153440444

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 10.48 min

PK$SPLASH: splash10-001i-5790000000-40d76e1266d9b6196b63
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  27.025 4.1245 41
  28.008 1.5916 16
  28.03 0.4119 4
  29.022 0.6417 6
  29.041 4.4211 44
  31.02 2.6108 26
  31.992 0.9557 10
  39.025 5.9752 60
  40.033 2.3369 23
  41.041 28.6801 287
  42.048 10.5792 106
  43.02 25.7711 257
  43.056 5.4037 54
  44.022 0.9471 9
  45.016 2.0561 21
  51.025 1.3906 14
  52.031 0.8047 8
  53.022 1.4037 14
  53.041 1.6462 16
  55.02 0.9399 9
  55.057 11.0904 111
  56.062 0.7354 7
  57.036 0.5666 6
  57.072 7.8177 78
  58.043 5.1187 51
  58.074 0.5472 5
  59.015 14.6923 147
  59.051 13.1579 131
  60.055 0.4313 4
  63.026 0.6783 7
  65.041 1.1603 12
  66.044 0.3684 4
  67.057 1.6334 16
  69.072 3.949 39
  70.044 0.5233 5
  71.052 1.2218 12
  76.03 0.6115 6
  77.041 9.2646 93
  78.048 2.9686 30
  79.056 2.7064 27
  83.088 15.2863 153
  84.093 1.7537 18
  85.067 10.2627 103
  86.074 1.9478 19
  87.044 1.3097 13
  88.054 2.4392 24
  89.043 0.5172 5
  90.044 0.3077 3
  91.056 2.0354 20
  94.052 0.5061 5
  99.082 1.0181 10
  100.051 0.5754 6
  101.043 0.9848 10
  101.098 5.0932 51
  102.047 1.6706 17
  102.102 0.4011 4
  103.056 13.3017 133
  103.127 0.3659 4
  104.056 10.3048 103
  104.124 0.3068 3
  105.054 30.8532 308
  106.06 2.0179 20
  107.063 0.4302 4
  107.569 1.4203 14
  108.068 4.9937 50
  108.569 0.775 8
  113.057 0.5696 6
  115.056 1.6728 17
  116.057 1.2188 12
  117.067 3.0634 31
  118.077 1.3474 13
  119.079 0.8748 9
  127.057 0.4618 5
  128.059 1.573 16
  129.059 4.4272 44
  130.07 22.6103 226
  131.069 81.4479 814
  131.586 0.3024 3
  132.074 18.5937 186
  133.073 2.3433 23
  134.074 0.375 4
  142.077 0.3839 4
  143.086 1.5364 15
  144.044 0.382 4
  144.093 2.5598 26
  145.1 7.7575 77
  146.101 4.7997 48
  147.065 1.1933 12
  149.08 0.584 6
  150.086 0.4862 5
  156.084 0.3506 4
  157.091 1.1362 11
  158.061 0.5968 6
  159.064 1.1536 12
  159.117 0.803 8
  160.081 1.7011 17
  161.079 5.3485 53
  162.103 1.4128 14
  171.109 1.1201 11
  172.11 1.7925 18
  173.114 2.9262 29
  174.097 0.5968 6
  175.063 0.5108 5
  176.065 0.6733 7
  186.097 0.895 9
  187.096 3.6865 37
  188.102 3.5133 35
  189.107 1.6232 16
  190.091 6.1579 62
  191.089 21.648 216
  192.093 2.6341 26
  193.095 0.372 4
  198.088 0.6627 7
  199.095 0.5108 5
  200.108 0.4981 5
  201.113 1.5575 16
  202.118 2.5714 26
  203.127 1.6462 16
  204.121 5.1237 51
  205.124 3.872 39
  206.125 0.5158 5
  214.092 3.8844 39
  215.089 16.3144 163
  215.234 0.3019 3
  216.095 3.694 37
  217.1 0.7212 7
  218.119 0.3659 4
  219.122 1.3421 13
  220.124 0.8892 9
  228.108 7.3237 73
  228.241 0.3889 4
  229.107 40.2996 403
  230.112 52.1993 521
  230.877 0.2877 3
  231.156 100 999
  231.91 0.4975 5
  232.159 14.931 149
  232.52 0.329 3
  233.161 1.5284 15
  246.119 0.6195 6
  247.115 2.3336 23
  248.113 0.4047 4
  261.134 0.5164 5
  274.149 4.5785 46
  275.146 19.9843 200
  276.149 3.1311 31
  277.152 0.5233 5
  289.172 7.3104 73
  290.169 30.3593 303
  290.425 0.3487 3
  291.172 5.0835 51
  292.175 0.7076 7
//