MassBank Record: MSJ00068



 3-Nitrobenzyl alcohol; FAB-BE; MS; Positive; Matrix 3-Nitrobenzyl alcohol 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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