ACCESSION: MSBNK-Osaka_Univ-OUF00005
RECORD_TITLE: 1-Aminocyclopropane-1-carboxylic acid; GC-EI-TOF; MS; n TMS; RT:386.494 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: 1-Aminocycropropane-1-carboxylic acid
CH$NAME: 1-Aminocyclopropane-1-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇NO₂
CH$EXACT_MASS: 101.04768
CH$SMILES: OC(=O)C(N)(C1)C1
CH$IUPAC: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
CH$LINK: CAS 22059-21-8
CH$LINK: CHEBI 18053 30526
CH$LINK: CHEMSPIDER 520
CH$LINK: KEGG C01234
CH$LINK: PUBCHEM CID:535
CH$LINK: INCHIKEY PAJPWUMXBYXFCZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9039577

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1202.498
AC$CHROMATOGRAPHY: RETENTION_TIME 386.494 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0920000000-7a5478a80a1eb32d4b7a
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  85 50 50
  86 47 47
  87 23 23
  88 7 7
  89 4 4
  90 2 2
  91 1 1
  92 2 2
  93 2 2
  94 6 6
  95 1 1
  96 11 11
  97 6 6
  98 62 62
  99 21 21
  100 65 65
  101 16 16
  102 15 15
  103 23 23
  104 4 4
  105 9 9
  106 1 1
  110 9 9
  111 6 6
  112 87 87
  113 28 28
  114 37 37
  115 23 23
  116 21 21
  117 27 27
  118 9 9
  119 8 8
  120 1 1
  124 1 1
  126 34 34
  127 58 58
  128 373 373
  129 55 55
  130 38 38
  131 63 63
  132 52 52
  133 100 100
  134 18 18
  135 8 8
  140 6 6
  141 2 2
  142 4 4
  143 2 2
  144 4 4
  145 3 3
  146 11 11
  147 999 999
  148 169 169
  149 89 89
  150 11 11
  151 2 2
  156 9 9
  157 12 12
  158 24 24
  159 7 7
  160 5 5
  161 1 1
  162 2 2
  169 2 2
  170 3 3
  171 1 1
  172 12 12
  173 14 14
  174 21 21
  175 11 11
  176 4 4
  177 1 1
  186 35 35
  187 8 8
  188 10 10
  189 1 1
  190 14 14
  191 2 2
  192 1 1
  196 1 1
  200 2 2
  202 315 315
  203 75 75
  204 32 32
  205 5 5
  214 3 3
  216 16 16
  217 12 12
  218 3 3
  219 1 1
  230 78 78
  231 19 19
  232 7 7
  233 1 1
  245 38 38
  246 9 9
  247 2 2
//