MassBank Record: JP003093

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ACETYLSALICYLIC ACID; EI-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: JP003093
RECORD_TITLE: ACETYLSALICYLIC ACID; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: ACETYLSALICYLIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.04226 CH$SMILES: CC(=O)Oc(c1)c(ccc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020108
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00dl-9400000000-64327d3bef0063cf4fe1 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 24 1 10 25 2 20 26 2.8 28 27 0.49 5 28 41.9 419 29 6 60 31 2.3 23 32 0.19 2 36 2 20 37 3.4 34 38 8.1 81 39 2.02 20 40 3.1 31 41 8.4 84 42 31 310 43 8.65 87 44 10.9 109 45 19.4 194 46 2.1 21 47 0.14 1 49 1.3 13 50 5.9 59 51 4.4 44 52 0.19 2 53 7.2 72 54 1.4 14 55 3.1 31 56 0.12 1 57 1.3 13 58 0.1 1 60 12.1 121 61 0.3 3 62 5.2 52 63 17 170 64 18 180 65 1.59 16 66 4.3 43 67 1.1 11 68 1 10 69 0.14 1 70 0.2 2 71 1.1 11 72 0.2 2 73 0.02 0 74 2.8 28 75 2.8 28 76 2.9 29 77 0.42 4 78 2.3 23 79 1.3 13 80 0.4 4 81 0.44 4 82 1.1 11 83 0.9 9 84 0.4 4 85 0.02 0 90 0.4 4 91 2.4 24 92 55.2 552 93 0.09 1 94 6.2 62 95 1.4 14 96 0.2 2 103 0.01 0 104 1 10 105 1.4 14 106 0.5 5 107 0.04 0 108 0.4 4 109 1.9 19 111 0.1 1 112 0.02 0 113 0.4 4 114 1 10 118 0.4 4 119 0.11 1 120 99.99 999 121 20.4 204 122 3.6 36 123 0.01 0 135 2 20 136 1 10 137 1.4 14 138 0.58 6 139 6.2 62 140 1.5 15 161 0.4 4 162 0.14 1 163 2.1 21 164 0.9 9 165 0.2 2 166 0.01 0 177 1.2 12 178 0.9 9 179 1 10 180 0.03 0 181 1.1 11 182 0.2 2 //