ACCESSION: MSBNK-MSSJ-MSJ00508
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2021.02.19
AUTHORS: Daiki Asakawa, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
LICENSE: CC BY
COPYRIGHT: Daiki Asakawa, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
PUBLICATION: Daiki Asakawa, Hajime Mizuno, Eiji Sugiyama, and Kenichiro Todoroki, Anal. Chem., 92 (17), 12033-12039 (2020). [DOI: 10.1021/acs.analchem.0c02667]
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2-(4-Methylphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.10480
CH$SMILES: CC1=CC=C(C=C1)CCN
CH$IUPAC: InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
CH$LINK: CAS 3261-62-9
CH$LINK: CHEMSPIDER 69207
CH$LINK: INCHIKEY VKJXAQYPOTYDLO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:76751

AC$INSTRUMENT: Xevo TQS micro (Waters, MA, USA) coupled to ACQUITY UPLC H-Class (Waters, MA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH AMIDE column (1.7 µm, 2.1 x 150 mm; Waters, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-2 min, 100% MPB; 2-2.5 min, 90-70% MPB; 2.5-3 min, 70% MPB; 3-5 min, 100% MPB
AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
AC$CHROMATOGRAPHY: SOLVENT A consisted of 95:5 water:acetonitrile containing either 100 mM ammonium formate buffered to pH 3.0
AC$CHROMATOGRAPHY: SOLVENT MPB consisted of 15:85 water:acetonitrile containing 100 mM ammonium formate buffered to pH 3.0

MS$FOCUSED_ION: PRECURSOR_M/Z 119.08553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0fvi-9000000000-4348d56fd3940e21fc1e
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  28.9 534 114
  36.5 294 63
  37.9 379 81
  38.4 246 53
  38.6 1236 265
  38.9 1042 223
  40.2 235 50
  40.4 317 68
  40.6 106 23
  40.8 1036 222
  41.0 377 81
  41.3 607 130
  43.3 325 70
  46.6 543 116
  49.7 720 154
  50.1 191 41
  50.5 1098 235
  50.8 2278 488
  51.1 4660 999
  53.0 267 57
  53.4 271 58
  56.1 305 65
  59.9 547 117
  63.0 694 149
  63.2 228 49
  64.0 378 81
  64.2 304 65
  64.5 278 60
  64.7 2772 594
  65.0 2411 517
  65.3 3877 831
  66.3 165 35
  68.1 147 32
  68.6 570 122
  72.3 439 94
  73.2 259 56
  75.2 890 191
  76.4 148 32
  76.8 3734 800
  77.0 846 181
  77.3 3035 651
  77.5 411 88
  77.8 685 147
  78.0 1615 346
  78.3 519 111
  90.6 1156 248
  90.8 1064 228
  91.0 242 52
  91.3 488 105
  91.5 357 77
  98.0 102 22
  100.8 205 44
  101.7 483 104
  102.4 216 46
  102.8 274 59
  103.0 585 125
  103.3 331 71
  103.7 135 29
  104.1 241 52
  115.0 423 91
//