ACCESSION: MSBNK-MSSJ-MSJ00068
RECORD_TITLE: 3-Nitrobenzyl alcohol; FAB-BE; MS; Positive; Matrix 3-Nitrobenzyl alcohol
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$NAME: 3-Nitrobenzyl alcohol
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₇H₇NO₃
CH$EXACT_MASS: 153.04259
CH$SMILES: OCc(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
CH$LINK: CHEMSPIDER 62479
CH$LINK: INCHIKEY CWNPOQFCIIFQDM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69267
CH$LINK: COMPTOX DTXSID0060698

AC$INSTRUMENT: JMS-700, JEOL
AC$INSTRUMENT_TYPE: FAB-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: LASER Xe 6 keV
AC$MASS_SPECTROMETRY: MATRIX 3-Nitrobenzyl alcohol
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 2000
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 1, 2000

PK$SPLASH: splash10-0f79-4900000000-7c9a3d368c7e53b29146
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  27 38880 24
  29 20128 13
  30 13184 8
  31 49920 31
  38 22240 14
  39 135104 85
  40 13824 9
  41 75520 47
  43 56960 36
  50 52928 33
  51 123552 78
  52 40448 25
  53 47840 30
  54 8128 5
  55 76384 48
  57 46208 29
  62 32160 20
  63 120480 76
  64 34400 22
  65 119008 75
  66 31680 20
  67 56032 35
  68 11456 7
  69 59104 37
  71 26048 16
  74 26336 17
  75 47008 30
  76 52800 33
  77 296704 186
  78 140672 88
  79 100480 63
  80 16352 10
  81 47680 30
  82 8000 5
  83 33184 21
  85 14752 9
  86 11296 7
  87 22112 14
  88 18656 12
  89 341696 215
  90 230560 145
  91 176448 111
  92 39616 25
  93 38272 24
  94 37120 23
  95 76320 48
  96 8352 5
  97 25696 16
  101 12544 8
  102 31520 20
  103 26656 17
  104 32352 20
  105 120096 75
  106 97216 61
  107 327808 206
  108 94432 59
  109 32416 20
  110 8640 5
  111 11840 7
  113 14624 9
  114 9856 6
  115 62752 39
  116 16832 11
  117 15200 10
  118 18176 11
  119 59904 38
  120 154720 97
  121 77440 49
  122 38304 24
  123 52352 33
  124 106528 67
  125 31424 20
  126 20512 13
  127 31168 20
  128 42016 26
  129 25248 16
  130 10912 7
  131 16384 10
  132 9536 6
  133 15424 10
  134 21056 13
  135 79264 50
  136 1094144 687
  137 747520 470
  138 372608 234
  139 123296 77
  140 21728 14
  141 21088 13
  142 9248 6
  143 14400 9
  145 15328 10
  147 10944 7
  149 13856 9
  150 41824 26
  151 32256 20
  152 106592 67
  153 79648 50
  154 1590016 999
  155 330272 208
  156 55040 35
  157 13824 9
  159 10976 7
  163 19584 12
  164 18912 12
  165 64512 41
  166 40384 25
  167 32384 20
  168 19488 12
  169 18304 12
  170 12448 8
  171 9792 6
  176 16416 10
  177 9792 6
  178 22560 14
  179 12992 8
  180 11904 7
  181 15072 9
  182 9056 6
  183 15296 10
  189 11040 7
  195 10048 6
  196 7968 5
  212 8160 5
  213 8064 5
  216 8352 5
  226 8288 5
  242 13376 8
  259 8704 5
  260 11104 7
  272 11296 7
  273 18976 12
  274 11680 7
  287 11520 7
  289 183776 115
  290 45024 28
  291 24128 15
  292 9056 6
  307 329920 207
  308 74560 47
  309 15136 10
  460 36544 23
  461 8448 5
//