ACCESSION: MSBNK-MSSJ-MSJ00071
RECORD_TITLE: 2-Nitrophenyl octyl ether; FAB-BE; MS; Negative; Matrix 2-Nitrophenyl octyl ether
DATE: 2018.02.01
AUTHORS: Rika Miyake, Graduate School of Engineering Science, Osaka University
LICENSE: CC BY
COPYRIGHT: Rika Miyake, Graduate School of Engineering Science, Osaka University
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.
COMMENT: Sample was injected by flow injection

CH$NAME: 2-Nitrophenyl octyl ether
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₄H₂₁NO₃
CH$EXACT_MASS: 251.15214
CH$SMILES: CCCCCCCCOc(c1)c(ccc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
CH$LINK: CHEMSPIDER 148623
CH$LINK: INCHIKEY CXVOIIMJZFREMM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:169952
CH$LINK: COMPTOX DTXSID3068047

AC$INSTRUMENT: JMS-700, JEOL
AC$INSTRUMENT_TYPE: FAB-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: LASER Xe 6 keV
AC$MASS_SPECTROMETRY: MATRIX 2-Nitrophenyl octyl ether
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 2000
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 1, 2000

PK$SPLASH: splash10-0uds-4970000000-d01033266488c9603109
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  16 9936 13
  17 6560 8
  25 20192 25
  26 26336 33
  37 4208 5
  38 4096 5
  41 10832 14
  42 32880 42
  46 456448 576
  48 4608 6
  49 21392 27
  50 5952 8
  51 4272 5
  61 5168 7
  62 10960 14
  63 8464 11
  64 6240 8
  65 14560 18
  66 4496 6
  67 3968 5
  70 5104 6
  73 10192 13
  74 4944 6
  75 7472 9
  76 4928 6
  77 9600 12
  78 3984 5
  79 9200 12
  86 6272 8
  89 5632 7
  91 35728 45
  92 45648 58
  93 42016 53
  94 5200 7
  95 7424 9
  104 4608 6
  105 11792 15
  106 8400 11
  107 9360 12
  108 68768 87
  109 15888 20
  110 6816 9
  118 5136 6
  119 4336 5
  120 4544 6
  121 19616 25
  122 263152 332
  123 50416 64
  124 8672 11
  125 11712 15
  127 10432 13
  135 6944 9
  136 6624 8
  137 52048 66
  138 791296 999
  139 98944 125
  140 17696 22
  143 4032 5
  146 4832 6
  148 6976 9
  150 4832 6
  151 10272 13
  152 5536 7
  153 64576 82
  154 28048 35
  155 6016 8
  161 4384 6
  162 7248 9
  163 4448 6
  164 6000 8
  166 5072 6
  169 4688 6
  180 3984 5
  183 8992 11
  185 4688 6
  186 3968 5
  200 5040 6
  219 6928 9
  220 4016 5
  221 18864 24
  222 4816 6
  229 4592 6
  232 4160 5
  233 4400 6
  234 10416 13
  235 76704 97
  236 23792 30
  237 8496 11
  238 8576 11
  248 6160 8
  249 16672 21
  250 141808 179
  251 578880 731
  252 175520 222
  253 28816 36
  254 4208 5
  262 4720 6
  263 5744 7
  264 18336 23
  265 8128 10
  266 132544 167
  267 34688 44
  268 14528 18
  269 4560 6
  277 5168 7
  280 5040 6
  296 4320 5
  297 45200 57
  298 11472 14
  342 6064 8
  371 6912 9
  387 7232 9
  389 6480 8
  486 5360 7
  501 10480 13
  502 33792 43
  503 10544 13
  504 4704 6
//