ACCESSION: MSBNK-MSSJ-MSJ00067
RECORD_TITLE: 3-Nitrobenzyl alcohol; FAB-BE; MS; Negative; 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 NEGATIVE
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$SPLASH: splash10-0udi-1902000000-03b49584cad033eaec5b
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  16 16544 8
  24 7936 4
  25 36512 19
  26 52736 27
  41 12064 6
  42 53088 27
  45 9792 5
  46 868320 445
  48 12864 7
  49 40000 20
  50 10208 5
  53 10816 6
  61 11328 6
  62 12544 6
  63 17248 9
  64 10272 5
  65 15712 8
  66 10080 5
  73 31808 16
  74 12192 6
  75 14240 7
  76 9888 5
  88 11776 6
  89 10336 5
  90 11232 6
  91 23872 12
  92 64256 33
  93 22848 12
  97 11488 6
  104 10048 5
  105 34272 18
  106 55008 28
  107 20928 11
  108 25984 13
  109 10784 6
  110 9984 5
  111 8096 4
  118 14272 7
  119 9248 5
  120 28672 15
  121 94592 48
  122 429568 220
  123 80960 41
  124 20768 11
  134 25728 13
  135 63968 33
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  147 8256 4
  148 10912 6
  149 8768 4
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  151 881120 451
  152 1367264 700
  153 1951456 999
  154 345792 177
  155 32064 16
  164 33760 17
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  613 11712 6
//